[4-(2-aminoethyl)phenyl]methanol

• ChemBase ID: 247242
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(ccc(cc1)CCN)CO
• Canonical SMILES: NCCc1ccc(cc1)CO
• InChI: InChI=1S/C9H13NO/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,11H,5-7,10H2
• InChIKey: MRJUPJKYBZVMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-aminoethyl)phenyl]methanol
• IUPAC Traditional name: [4-(2-aminoethyl)phenyl]methanol
• Synonyms: [4-(2-aminoethyl)phenyl]methanol; [4-(2-AMINO-ETHYL)-PHENYL]-METHANOL

Database IDs

• CAS Number: 64353-30-6
• MDL Number: MFCD06804564
• PubChem SID: 164303152
• PubChem CID: 12671358

CALCULATED PROPERTIES

• Acid pKa: 15.046652
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3893533
• LogD (pH = 7.4): -1.6814466
• Log P: 0.6203257
• Molar Refractivity: 46.1023 cm^3
• Polarizability: 17.925821 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 0.395

Product Information

• Purity: 95%; 98%