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146684-74-4 | 2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(phenylmethyl) ester, (3R)-
CAS No: 146684-74-4 Catalog No: AG001E8A MDL No:MFCD00672346
Product Description
Catalog Number:
AG001E8A
Chemical Name:
2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(phenylmethyl) ester, (3R)-
CAS Number:
146684-74-4
Molecular Formula:
C18H16NO4-
Molecular Weight:
310.3239
MDL Number:
MFCD00672346
IUPAC Name:
(3R)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m1/s1
InChI Key:
YWVQGUBCAUFBCP-MRXNPFEDSA-N
SMILES:
[O-]C(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
311.116g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.337g/mol
Monoisotopic Mass:
311.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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