5-[(2-methoxyphenyl)carbamoyl]pentanoic acid

• ChemBase ID: 267912
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: N(c1c(OC)cccc1)C(=O)CCCCC(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)CCCCC(=O)O
• InChI: InChI=1S/C13H17NO4/c1-18-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: HVJNOFLVHNEZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxyphenyl)carbamoyl]pentanoic acid
• IUPAC Traditional name: 5-[(2-methoxyphenyl)carbamoyl]pentanoic acid
• Synonyms: 5-[(2-methoxyphenyl)carbamoyl]pentanoic acid

Database IDs

• MDL Number: MFCD12075142
• PubChem SID: 164323822
• PubChem CID: 43529420

CALCULATED PROPERTIES

• Acid pKa: 3.8558218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11898228
• LogD (pH = 7.4): -1.468573
• Log P: 1.767285
• Molar Refractivity: 67.4795 cm^3
• Polarizability: 25.64057 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%