3-amino-4-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 30343
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: c1(N2CCCC2)c(cc(C(=O)O)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C11H14N2O2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2,(H,14,15)
• InChIKey: QXWKTXWBBLXQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 3-Amino-4-pyrrolidin-1-yl-benzoic acid

Database IDs

• CAS Number: 123986-58-3
• MDL Number: MFCD06010205
• PubChem SID: 160993650
• PubChem CID: 1076262

CALCULATED PROPERTIES

• Acid pKa: 5.4037085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9525562
• LogD (pH = 7.4): -0.68257177
• Log P: 1.315744
• Molar Refractivity: 59.9842 cm^3
• Polarizability: 21.580738 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false