3-[(prop-2-yn-1-yl)amino]benzoic acid

• ChemBase ID: 254161
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(c1cc(NCC#C)ccc1)O
• Canonical SMILES: C#CCNc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H9NO2/c1-2-6-11-9-5-3-4-8(7-9)10(12)13/h1,3-5,7,11H,6H2,(H,12,13)
• InChIKey: JFUGOMKGOJMXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-yn-1-yl)amino]benzoic acid
• IUPAC Traditional name: 3-(prop-2-yn-1-ylamino)benzoic acid
• Synonyms: 3-(prop-2-yn-1-ylamino)benzoic acid

Database IDs

• MDL Number: MFCD08445209
• PubChem SID: 164310071
• PubChem CID: 16228621

CALCULATED PROPERTIES

• Acid pKa: 4.7640615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5168215
• LogD (pH = 7.4): -1.258649
• Log P: 1.33169
• Molar Refractivity: 51.0882 cm^3
• Polarizability: 18.22373 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%