2-amino-5-propylbenzoic acid

• ChemBase ID: 258565
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)O)c(ccc(c1)CCC)N
• Canonical SMILES: CCCc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C10H13NO2/c1-2-3-7-4-5-9(11)8(6-7)10(12)13/h4-6H,2-3,11H2,1H3,(H,12,13)
• InChIKey: PCZINJXPGKQTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-propylbenzoic acid
• IUPAC Traditional name: 2-amino-5-propylbenzoic acid
• Synonyms: 2-amino-5-propylbenzoic acid

Database IDs

• MDL Number: MFCD11193635
• PubChem SID: 164314475
• PubChem CID: 28974137

CALCULATED PROPERTIES

• Acid pKa: 2.1923313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9741932
• LogD (pH = 7.4): 0.2566491
• Log P: 2.8544614
• Molar Refractivity: 52.2578 cm^3
• Polarizability: 19.240858 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.765

Product Information

• Purity: 95%