CAS 19798-77-7 3-Chloropyridin-4-amine (HCID 581853)

Substructure search Find similar structures

Basic information

CAS: 19798-77-7
Standard SMILES: Nc1ccncc1Cl
InChIKey: KJBKPRMEMJKXDV-UHFFFAOYSA-N
Molecular formula: C5H5ClN2
Average molar mass: 128.56 g/mol
Monoisotopic mass: 128.01412584

Names & identifiers

Preferred name: 3-Chloropyridin-4-amine
IUPAC: 3-chloropyridin-4-amine
English name: 4-Amino-3-chloropyridine
Molecular formula: C5H5ClN2
Molecular weight: 128.56

Names & synonyms

3-chloropyridin-4-amineRefChem:500530672-566-24-Amino-3-chloropyridine19798-77-73-Chloro-pyridin-4-ylamine4-Pyridinamine, 3-chloro-3-Chloro-4-aminopyridineMFCD039844733-Chloro-4-pyridinamine4-amino-3-chloro-pyridine3-Chloropyrid-4-ylamine

Show more names

SA0322124-Amino-3-chLIFLAB-BB F2124-04255-Chloro-4-pyridinamine

3-chloro-4-pyridinylamine3-chloranylpyridin-4-amineSCHEMBL322241MLS001033537Pyridine, 4-amino-3-chloro-cid_5818534-amino-3-chloropyridine, AldrichCPRSMR000363940

Database identifiers

CAS: 19798-77-7
PubChem CID: 581853
DTXSID: DTXSID50342442
ChEMBL: CHEMBL1579845
UNII: M5MT8C9JP7
EC Number: 672-566-2
Nikkaji: J31.386F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 76.8

Experimental & physicochemical properties

Solubility16.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 44 · 44-46°C
Boiling point: 250.9 · 250.9±20.0 °C(Predicted)
Density: 1.326 · 1.326±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 7.14 · 7.14±0.12(Predicted)
color: Light Yellow
InChI: 1S/C5H5ClN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
InChIKey: KJBKPRMEMJKXDV-UHFFFAOYSA-N
SMILES: Nc1ccncc1Cl
CAS DataBase Reference: 19798 · 19798-77-7(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

Safety data

wgk: WGK 3
hs_code: 2933399990
risk_code: 36/37/38-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302-H312-H332-H335-H315-H319
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280h-P305+P351+P338

Chemistry & industry

Applications

Uses4-Amino-3-chloropyridine is a chlorinated heteroarylamine. 4-Amino-3-chloropyridine is used in the preparation of inhibitor of phosphodiesterase type 4 (PDE4) as antiasthmatic agents as well as other pyridine based pharmaceutical agents