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181045-72-7 | [1,1'-Biphenyl]-3-carboxylic acid, 4'-[(2,3-diaminopropyl)amino]-
CAS No: 181045-72-7 Catalog No: AG0022MU MDL No:
Product Description
Catalog Number:
AG0022MU
Chemical Name:
[1,1'-Biphenyl]-3-carboxylic acid, 4'-[(2,3-diaminopropyl)amino]-
CAS Number:
181045-72-7
Molecular Formula:
C16H19N3O2
Molecular Weight:
285.3410
IUPAC Name:
3-[4-(2,3-diaminopropylamino)phenyl]benzoic acid
InChI:
InChI=1S/C16H19N3O2/c17-9-14(18)10-19-15-6-4-11(5-7-15)12-2-1-3-13(8-12)16(20)21/h1-8,14,19H,9-10,17-18H2,(H,20,21)
InChI Key:
UYVMVFWUIDVCFC-UHFFFAOYSA-N
SMILES:
NCC(CNc1ccc(cc1)c1cccc(c1)C(=O)O)N
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.148g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
285.347g/mol
Monoisotopic Mass:
285.148g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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