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1219360-65-2 | 1,2(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-6-hydroxy-, 2-(phenylmethyl) ester
CAS No: 1219360-65-2 Catalog No: AG0016FT MDL No:MFCD04114852
Product Description
Catalog Number:
AG0016FT
Chemical Name:
1,2(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-6-hydroxy-, 2-(phenylmethyl) ester
CAS Number:
1219360-65-2
Molecular Formula:
C18H16NO5-
Molecular Weight:
326.3233
MDL Number:
MFCD04114852
IUPAC Name:
6-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
InChI:
InChI=1S/C18H17NO5/c20-14-6-7-15-13(10-14)8-9-19(16(15)17(21)22)18(23)24-11-12-4-2-1-3-5-12/h1-7,10,16,20H,8-9,11H2,(H,21,22)
InChI Key:
RJRGMHIAVPAIOT-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1N(CCc2c1ccc(c2)O)C(=O)OCc1ccccc1
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.111g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
327.336g/mol
Monoisotopic Mass:
327.111g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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