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114788-05-5 | 3H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 4,5,6,7-tetrahydro-3-(phenylmethyl)-, dihydrochloride, (S)- (9CI)
CAS No: 114788-05-5 Catalog No: AG000F7I MDL No:MFCD09746191
Product Description
Catalog Number:
AG000F7I
Chemical Name:
3H-Imidazo[4,5-c]pyridine-6-carboxylic acid, 4,5,6,7-tetrahydro-3-(phenylmethyl)-, dihydrochloride, (S)- (9CI)
CAS Number:
114788-05-5
Molecular Formula:
C14H17Cl2N3O2
Molecular Weight:
330.2097
MDL Number:
MFCD09746191
IUPAC Name:
(6S)-3-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;dihydrochloride
InChI:
InChI=1S/C14H15N3O2.2ClH/c18-14(19)12-6-11-13(7-15-12)17(9-16-11)8-10-4-2-1-3-5-10;;/h1-5,9,12,15H,6-8H2,(H,18,19);2*1H/t12-;;/m0../s1
InChI Key:
DFXAZXLREDQKKH-LTCKWSDVSA-N
SMILES:
OC(=O)[C@H]1NCc2c(C1)ncn2Cc1ccccc1.Cl.Cl
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
329.07g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
330.209g/mol
Monoisotopic Mass:
329.07g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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