4-[(1R)-2-amino-1-hydroxyethyl]phenol hydrochloride

• ChemBase ID: 213688
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1(ccc(cc1)O)[C@H](O)CN.Cl
• Canonical SMILES: NC[C@H](c1ccc(cc1)O)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
• InChIKey: PUMZXCBVHLCWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-2-amino-1-hydroxyethyl]phenol hydrochloride
• IUPAC Traditional name: norden hydrochloride

Database IDs

• PubChem SID: 164269598
• PubChem CID: 52994192

CALCULATED PROPERTIES

• Acid pKa: 9.644497
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7710192
• LogD (pH = 7.4): -1.5589272
• Log P: -0.3244922
• Molar Refractivity: 42.4748 cm^3
• Polarizability: 16.753094 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds