4-(2-amino-3-hydroxypropyl)phenol hydrochloride

• ChemBase ID: 102826
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: Cl.NC(CO)Cc1ccc(O)cc1
• Canonical SMILES: OCC(Cc1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c10-8(6-11)5-7-1-3-9(12)4-2-7;/h1-4,8,11-12H,5-6,10H2;1H
• InChIKey: PNGCRFWYSRUQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-3-hydroxypropyl)phenol hydrochloride
• IUPAC Traditional name: 4-(2-amino-3-hydroxypropyl)phenol hydrochloride
• Synonyms: L-TYROSINOL HYDROCHLORIDE

Database IDs

• CAS Number: 40829-04-7
• PubChem SID: 162090299
• PubChem CID: 44134985

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

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02103191

Hydrochloride
Crystalline