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Home > Bromides > 1260638-55-8
1260638-55-8 | 1,2(1H)-Isoquinolinedicarboxylic acid, 6-bromo-3,4-dihydro-, 2-(phenylmethyl) ester
CAS No: 1260638-55-8 Catalog No: AG000QXW MDL No:MFCD04114856
Product Description
Catalog Number:
AG000QXW
Chemical Name:
1,2(1H)-Isoquinolinedicarboxylic acid, 6-bromo-3,4-dihydro-, 2-(phenylmethyl) ester
CAS Number:
1260638-55-8
Molecular Formula:
C18H15BrNO4-
Molecular Weight:
389.2200
MDL Number:
MFCD04114856
IUPAC Name:
6-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
InChI:
InChI=1S/C18H16BrNO4/c19-14-6-7-15-13(10-14)8-9-20(16(15)17(21)22)18(23)24-11-12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,21,22)
InChI Key:
BMJIKVAZAMJUEC-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1N(CCc2c1ccc(c2)Br)C(=O)OCc1ccccc1
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.026g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
390.233g/mol
Monoisotopic Mass:
389.026g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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