AG00I7PH

38940-61-3 | 3-Pyridinecarboxylic acid, 5-acetyl-, methyl ester

AG00I7PH

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CAS Number	38940-61-3
Catalog Number	AG00I7PH(AGN-PC-0JTIEO)
Chemical Name	3-Pyridinecarboxylic acid, 5-acetyl-, methyl ester
IUPAC Name	methyl 5-acetylpyridine-3-carboxylate
InChI	InChI=1S/C9H9NO3/c1-6(11)7-3-8(5-10-4-7)9(12)13-2/h3-5H,1-2H3
InChI Key	BUKCTHLVWBOTIE-UHFFFAOYSA-N
MDL Number	MFCD11975593
Molecular Formula	C9H9NO3
Molecular Weight	179.1727
SMILES	COC(=O)C1=CC(=CN=C1)C(C)=O
Synonyms	Methyl 5-acetylnicotinate, 38940-61-3, methyl 5-acetylpyridine-3-carboxylate, 3-Pyridinecarboxylic acid, 5-acetyl-, methyl ester, BUKCTHLVWBOTIE-UHFFFAOYSA-N, AC1LC8VW, Methyl 5-acetylnicotinate #, SCHEMBL431955, CTK8C0325, DTXSID90344389, 5-Acetylnicotinic acid methyl ester, 5050AB, ANW-64502, MFCD11975593, ZINC32204126, methyl 5-acetyl-3-pyridinecarboxylate, AKOS016006293, AJ-84996, SC-32868, TC-153247, 5-acetyl-3-pyridinecarboxylic acid methyl ester, Z2760930315, 1-2 weeks, Methyl5-acetylnicotinate, C9H9NO3, CID596459,

Complexity	215
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.058g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	179.175g/mol
Monoisotopic Mass	179.058g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	56.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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