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

• ChemBase ID: 264997
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(C[C@@H](N)CO)ccc(cc1)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-/m1/s1
• InChIKey: DBLDQZASZZMNSL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00270224
• PubChem SID: 164320907
• PubChem CID: 2734052

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

Physical Property

• Hydrophobicity(logP): -0.085

Product Information

• Purity: 95%