2-(cyclopropylamino)-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 276648
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(C(=O)O)(NC1CC1)c1ccc(cc1)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)NC1CC1
• InChI: InChI=1S/C11H13NO3/c13-9-5-1-7(2-6-9)10(11(14)15)12-8-3-4-8/h1-2,5-6,8,10,12-13H,3-4H2,(H,14,15)
• InChIKey: CNYRNFHFEXKVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (cyclopropylamino)(4-hydroxyphenyl)acetic acid
• Synonyms: 2-(cyclopropylamino)-2-(4-hydroxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD12048568
• PubChem SID: 164332558
• PubChem CID: 43754582

CALCULATED PROPERTIES

• Acid pKa: 1.459683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0877144
• LogD (pH = 7.4): -1.0953168
• Log P: -1.0877186
• Molar Refractivity: 54.328 cm^3
• Polarizability: 21.458866 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -1.412

Product Information

• Purity: 95%