3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)benzoic acid

• ChemBase ID: 89592
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: OC(=O)c1cc(ccc1)c1ccc(cc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H19NO4/c1-18(2,3)23-17(22)19-15-9-7-12(8-10-15)13-5-4-6-14(11-13)16(20)21/h4-11H,1-3H3,(H,19,22)(H,20,21)
• InChIKey: ZBRGFWLFMFHGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)benzoic acid
• IUPAC Traditional name: 3-{4-[(tert-butoxycarbonyl)amino]phenyl}benzoic acid
• Synonyms: 4'-[(tert-Butoxycarbonyl)amino]biphenyl-3-carboxylic acid; 4'-[(tert-Butoxycarbonyl)amino]-3-carboxybiphenyl; 3-{4-[(tert-Butoxycarbonyl)amino]phenyl}benzoic acid; 4'-Amino-[1,1'-biphenyl]-3-carboxylic acid, N-BOC protected; 4'-(tert-Butoxycarbonylamino)biphenyl-3-carboxylic acid; 4'-(Boc-amino)biphenyl-3-carboxylic acid; 4'-(Boc-胺)联苯-3-甲酸

Database IDs

• CAS Number: 927801-51-2
• MDL Number: MFCD09055096
• PubChem SID: 162076465
• PubChem CID: 53218487

CALCULATED PROPERTIES

• Acid pKa: 3.998827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6784074
• LogD (pH = 7.4): 1.0292718
• Log P: 4.1890154
• Molar Refractivity: 88.7426 cm^3
• Polarizability: 34.686443 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%