phenylazaniumyl 2-carboxybenzoate

• ChemBase ID: 106697
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: [NH+]c1ccccc1.OC(=O)c1ccccc1C(=O)[O-]
• Canonical SMILES: OC(=O)c1ccccc1C(=O)[O-].[NH+]c1ccccc1
• InChI: InChI=1S/C8H6O4.C6H7N/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-6-4-2-1-3-5-6/h1-4H,(H,9,10)(H,11,12);1-5H,7H2/q;+1/p-1
• InChIKey: QRCFSGZMDHVCMN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylazaniumyl 2-carboxybenzoate
• IUPAC Traditional name: phenylaminio hydrogen phthalate
• Synonyms: ANILINE HYDROGEN PHTHALATE

Database IDs

• CAS Number: 50930-79-5
• PubChem SID: 162087218
• PubChem CID: 44135383

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.9412112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.533879
• LogD (pH = 7.4): -4.100739
• Log P: 1.2884116
• Molar Refractivity: 51.4075 cm^3
• Polarizability: 14.991259 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2

DETAILS

MP Biomedicals - 05201056

MP Biomedicals Rare Chemical collection