2-[(4-butoxyphenyl)formamido]acetic acid

• ChemBase ID: 181644
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(NCC(=O)O)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H17NO4/c1-2-3-8-18-11-6-4-10(5-7-11)13(17)14-9-12(15)16/h4-7H,2-3,8-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: UCEXMJMSILZCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-butoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-butoxyphenyl)formamido]acetic acid
• Synonyms: (4-Butoxy-benzoylamino)-acetic acid

Database IDs

• CAS Number: 51220-55-4
• MDL Number: MFCD00690087
• PubChem SID: 164237554
• PubChem CID: 1761779

CALCULATED PROPERTIES

• Acid pKa: 3.125706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6550064
• LogD (pH = 7.4): -1.765854
• Log P: 1.6917732
• Molar Refractivity: 66.4545 cm^3
• Polarizability: 25.43997 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds