4-{[(4-carboxybutyl)amino]methyl}benzoic acid

• ChemBase ID: 256775
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(c1ccc(cc1)CNCCCCC(=O)O)O
• Canonical SMILES: OC(=O)CCCCNCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO4/c15-12(16)3-1-2-8-14-9-10-4-6-11(7-5-10)13(17)18/h4-7,14H,1-3,8-9H2,(H,15,16)(H,17,18)
• InChIKey: WJUOZBURDYRMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-carboxybutyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4-carboxybutyl)amino]methyl}benzoic acid
• Synonyms: 4-{[(4-carboxybutyl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD11099472
• PubChem SID: 164312685
• PubChem CID: 20828033

CALCULATED PROPERTIES

• Acid pKa: 3.5979304
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.835755
• LogD (pH = 7.4): -3.6097858
• Log P: -1.0318421
• Molar Refractivity: 66.7022 cm^3
• Polarizability: 25.765926 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.847

Product Information

• Purity: 95%