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1375069-42-3 | 6-Isoquinolinecarboxylic acid, 5-chloro-1,2,3,4-tetrahydro-2-(phenylmethyl)-, methyl ester
CAS No: 1375069-42-3 Catalog No: AG0013G9 MDL No:
Product Description
Catalog Number:
AG0013G9
Chemical Name:
6-Isoquinolinecarboxylic acid, 5-chloro-1,2,3,4-tetrahydro-2-(phenylmethyl)-, methyl ester
CAS Number:
1375069-42-3
Molecular Formula:
C18H18ClNO2
Molecular Weight:
315.7940
IUPAC Name:
methyl 2-benzyl-5-chloro-3,4-dihydro-1H-isoquinoline-6-carboxylate
InChI:
InChI=1S/C18H18ClNO2/c1-22-18(21)16-8-7-14-12-20(10-9-15(14)17(16)19)11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
InChI Key:
VSVYEKNQJAHEBT-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc2c(c1Cl)CCN(C2)Cc1ccccc1
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.103g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.797g/mol
Monoisotopic Mass:
315.103g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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