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129747-52-0 | 3-Pyridinecarboxylic acid, 5-(hydroxymethyl)-, methyl ester
CAS No: 129747-52-0 Catalog No: AG000TMZ MDL No:MFCD11848097
Product Description
Catalog Number:
AG000TMZ
Chemical Name:
3-Pyridinecarboxylic acid, 5-(hydroxymethyl)-, methyl ester
CAS Number:
129747-52-0
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
MDL Number:
MFCD11848097
IUPAC Name:
methyl 5-(hydroxymethyl)pyridine-3-carboxylate
InChI:
InChI=1S/C8H9NO3/c1-12-8(11)7-2-6(5-10)3-9-4-7/h2-4,10H,5H2,1H3
InChI Key:
UXSXEOUOALNTGR-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(CO)cnc1
Properties
Complexity:
160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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