1,3-Propanesultone CAS#: 1120-71-4

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name3-Aminopyridine
IUPAC Namepyridin-3-amine
Molecular StructureStructure of 1,3-Propanesultone(PS) CAS 1120-71-4
CAS Registry Number 462-08-8
EINECS Number207-322-2
MDL NumberMFCD00006400
Beilstein Registry Number105692
Synonyms3-Pyridinamin;3-Pyridinamine;3-Pyridinamine;pyridin-3-amine;T6NJ CZ;3- Aminopyridine;3-Amino-pyridine;3-pyridylamine;Amino-3 pyridine;m-Aminopyridine;MS/MS-1064463;Pyridin-3-ylamine;Pyridine, 3-amino-;β-Aminopyridine
462-08-8
Molecular FormulaC5H6N2
Molecular Weight94.116
InChIInChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2
InChI KeyCUYKNJBYIJFRCU-UHFFFAOYSA-N
Canonical SMILESC1=CC(=CN=C1)N
Patent Information
Patent IDTitlePublication Date
EP3498694NEW BENZAMIDE DERIVATIVES AS PPAR-GAMMA MODULATORS2019
WO2019/126730CHROMENOPYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL PHOSPHATE KINASE INHIBITORS2019
US2018/230157PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES2018
WO2018/169373PYRROLOTRIAZINE DERIVATIVES AS KINASE INHIBITOR2018
WO2018/203194DIAZABICYCLOOCTANE DERIVATIVES COMPRISING A QUATERNERY AMMONIUM GROUP FOR USE AS ANTIBACTERIAL AGENTS2018

Physical Data

AppearanceLight yellow flaky solid
SolubilityIt is soluble in water as well as soluble in alcohol, benzene.
Flash Point88 ºC
Refractive index1.5560 (estimate)
SensitivityAir Sensitive & Hygroscopic
Melting Point, °C Solvent (Melting Point)
64hexane
55 – 57ethanol
62 – 63aq. ethanol
63 – 64benzene, petroleum ether
Boiling Point, °C
251
250 – 252
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.14425
1.24-190
1.24
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Stability constant of the complex with …CCl424.94-Fluorophenol
Stability constant of the complex with … aq. HNO325AgNO3
Enthalpy of associationacetonitrile25iodine
NMR spectrum of the complexCDCl3Cu(2,4-dichloro-benzoate)2

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Comment (NMR Spectroscopy)
Chemical shifts1HD2O
Chemical shifts13CD2O
Chemical shifts1HCDCl3
Chemical shifts1HCDCl3-63.2 – 56.9
Spin-spin coupling constantsCDCl3-63.2 – 56.91H-1H.
NMR

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,3-Propanesultone CAS 1120-71-4
Route of Synthesis (ROS) of 1,3-Propanesultone CAS 1120-71-4
ConditionsYield
With sodium azide In water; acetone at 20℃; for 1h;95%
With sodium azide In water; acetone at 20℃; for 24h;80%
With sodium azide In water; acetone at 20℃; for 24h;
With sodium azide In water at 20℃; for 24h;
With sodium azide In water; acetone at 20℃; for 24h;

Safety and Hazards

Pictogram(s)exclamation-markhealth-hazard
SignalDanger
GHS Hazard StatementsH302: Harmful if swallowed [Warning Acute toxicity, oral]
H312: Harmful in contact with skin [Warning Acute toxicity, dermal]
H350: May cause cancer [Danger Carcinogenicity]
Precautionary Statement CodesP201, P202, P264, P270, P280, P281, P301+P312, P302+P352, P308+P313, P312, P322, P330, P363, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationClass 6.1; Packaging Group: III; UN Number: 2811
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life3 months
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight122.145
logP-0.786
HBA3
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)51.75
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
1,3-Propanesultone CAS#: 1120-71-4 is used in Electrolyte Additive of new energy electric vehicle battery.
1,3-Propanesultone CAS#: 1120-71-4 cyclic alkylsulfonic etser for the preparation of N-alkylsulfonate derivatives of phenothiazine

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