4-[(2S)-2-amino-3-hydroxypropyl]phenol

• ChemBase ID: 796465
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(ccc(cc1)C[C@@H](CO)N)O
• Canonical SMILES: OC[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C9H13NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,11-12H,5-6,10H2/t8-/m0/s1
• InChIKey: DBLDQZASZZMNSL-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-amino-3-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(2S)-2-amino-3-hydroxypropyl]phenol
• Synonyms: (S)-4-(2-AMino-3-hydroxypropyl)phenol

Database IDs

• CAS Number: 5034-68-4

CALCULATED PROPERTIES

• Acid pKa: 10.32071
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.527102
• LogD (pH = 7.4): -1.5363466
• Log P: 0.14439733
• Molar Refractivity: 47.2298 cm^3
• Polarizability: 18.521631 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%