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99362-31-9 | N-(pyridin-3-ylmethyl)-beta-alanine
CAS No: 99362-31-9 Catalog No: AG00J1AH MDL No:MFCD06208356
Product Description
Catalog Number:
AG00J1AH
Chemical Name:
N-(pyridin-3-ylmethyl)-beta-alanine
CAS Number:
99362-31-9
Molecular Formula:
C9H12N2O2
Molecular Weight:
180.2038
MDL Number:
MFCD06208356
IUPAC Name:
3-(pyridin-3-ylmethylamino)propanoic acid
InChI:
InChI=1S/C9H12N2O2/c12-9(13)3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7H2,(H,12,13)
InChI Key:
FWAMEGKRKNQPON-UHFFFAOYSA-N
SMILES:
OC(=O)CCNCc1cccnc1
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.09g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.207g/mol
Monoisotopic Mass:
180.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
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