CAS 220000-87-3 4-Chloro-N-methylpicolinamide (HCID 1476814)

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Basic information

CAS: 220000-87-3
Standard SMILES: CNC(=O)c1cc(Cl)ccn1
InChIKey: BGVBBMZMEKXUTR-UHFFFAOYSA-N
Molecular formula: C7H7ClN2O
Average molar mass: 170.59 g/mol
Monoisotopic mass: 170.0246905

Names & identifiers

Preferred name: 4-Chloro-N-methylpicolinamide
IUPAC: 4-chloro-N-methylpyridine-2-carboxamide
English name: 4-Chloro-N-methylpicolinamide
Molecular formula: C7H7ClN2O
Molecular weight: 170.6

Names & synonyms

220000-87-34-Chloro-N-methylpicolinamide4-Chloro-N-methylpyridine-2-carboxamideDTXSID80363105RefChem:521896DTXCID80314152606-888-1N-Methyl-4-chloropyridine-2-carboxamide4-Chloro-N-methyl-2-pyridinecarboxamideMFCD02185921N-METHYL 4-CHLOROPICOLINAMIDECHEMBL4163507

Show more names

oro-N-methyLSorafenib INT3CAS:220000-87-34-Chloropyridine-2IFLAB-BB F2108-0189Sorafenib Impurity 06-2-pyridinecarboxamide

4-Chloro-N-methylpyridine-2-carboxamide (>90%)(4-chloro(2-pyridyl))-N-methylcarboxamide4-Chloranyl-~{n}-Methyl-Pyridine-2-Carboxamide4-Chloro-N-methylpyridine-2-carboxamide (>90per cent)2-Pyridinecarboxamide, 4-chloro-N-methyl-7MU4-CHLOROPYRIDINE-2-CARBOXYLIC ACID METHYLAMIDESorafenib Impurity 47

Database identifiers

CAS: 220000-87-3
PubChem CID: 1476814
DTXSID: DTXSID80363105
ChEMBL: CHEMBL4163507
EC Number: 606-888-1
Nikkaji: J1.145.124A

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 42 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 41 · 41-43°C
Boiling point: 317.8 · 317.8±27.0 °C(Predicted)
Density: 1.264 · 1.264±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly), Met
form: Solid
pka: 13.41 · 13.41±0.46(Predicted)
color: Off-White to Light Yellow
InChI: InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
InChIKey: BGVBBMZMEKXUTR-UHFFFAOYSA-N
SMILES: C1(C(NC)=O)=NC=CC(Cl)=C1
CAS DataBase Reference: 220000 · 220000-87-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (25%)；STOT SE 3 (87.5%)

Safety data

hs_code: 2933399990
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Hazard statements: H315-H319-H335
Precautionary statements

Chemistry & industry

Applications · 2 items

Description4-Chloro-N-methylpicolinamide is a polar organic compound that interacts with hydrogen bonds. It has been shown to inhibit the value-added of cancer cells by inhibiting protein synthesis to inhibit the growth of human hepatocellular carcinoma cells, bcr/abl kinase, and hct116 cells, and is a candidate for cancer treatment. Studies have shown that it also inhibits the proliferation of MDA-MB231 breast cancer cells by blocking growth factor activity. In addition, 4-Chloro-N-methylpicolinamide is a pharmaceutical intermediate component used in the preparation of the antineoplastic drugs regorafenib and sorafenib.

Uses4-Chloro-N-methylpyridine-2-carboxamide (>90%) (cas# 220000-87-3) is a compound useful in organic synthesis.