2-(butylamino)benzoic acid

• ChemBase ID: 231128
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(C(=O)O)c(NCCCC)cccc1
• Canonical SMILES: CCCCNc1ccccc1C(=O)O
• InChI: InChI=1S/C11H15NO2/c1-2-3-8-12-10-7-5-4-6-9(10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
• InChIKey: DHBHUGJZAZYELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)benzoic acid
• IUPAC Traditional name: 2-(butylamino)benzoic acid
• Synonyms: 2-Butylamino-benzoic acid

Database IDs

• CAS Number: 17781-86-1
• MDL Number: MFCD00092305
• PubChem SID: 164287038
• PubChem CID: 205327

CALCULATED PROPERTIES

• Acid pKa: 2.2072692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1007164
• LogD (pH = 7.4): 0.40040234
• Log P: 3.0775058
• Molar Refractivity: 57.3816 cm^3
• Polarizability: 21.157427 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.947

Product Information

• Purity: 95%