3-amino-1-phenylbutane-1,4-diol

• ChemBase ID: 242736
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C(C(c1ccccc1)O)C(N)CO
• Canonical SMILES: OCC(CC(c1ccccc1)O)N
• InChI: InChI=1S/C10H15NO2/c11-9(7-12)6-10(13)8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7,11H2
• InChIKey: ACQOCBCVBZQPAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylbutane-1,4-diol
• IUPAC Traditional name: 3-amino-1-phenylbutane-1,4-diol
• Synonyms: 3-amino-1-phenylbutane-1,4-diol

Database IDs

• MDL Number: MFCD22578508
• PubChem SID: 164298646
• PubChem CID: 71757073

CALCULATED PROPERTIES

• Acid pKa: 14.3504095
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0658493
• LogD (pH = 7.4): -1.97341
• Log P: -0.101695895
• Molar Refractivity: 51.3218 cm^3
• Polarizability: 20.452713 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.22

Product Information

• Purity: 95%