2-amino-1-(4-methoxyphenyl)ethan-1-ol hydrochloride

• ChemBase ID: 76262
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: NCC(c1ccc(cc1)OC)O.Cl
• Canonical SMILES: NCC(c1ccc(cc1)OC)O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5,9,11H,6,10H2,1H3;1H
• InChIKey: CDNSABGZBDLITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methoxyphenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-methoxyphenyl)ethanol hydrochloride
• Synonyms: 2-Hydroxy-2-(4-methoxyphenyl)ethylamine hydrochloride; 4-(2-Amino-1-hydroxyethyl)anisole hydrochloride; 2-Amino-1-(4-methoxyphenyl)ethan-1-ol hydrochloride

Database IDs

• CAS Number: 56766-24-6
• MDL Number: MFCD04117768
• PubChem SID: 162041169
• PubChem CID: 11195050

CALCULATED PROPERTIES

• Acid pKa: 14.134369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6291072
• LogD (pH = 7.4): -1.4288625
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.666136 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-172°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold