2-amino-1-(3-methoxyphenyl)ethan-1-ol hydrochloride

• ChemBase ID: 274615
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(cc(OC)ccc1)C(O)CN.Cl
• Canonical SMILES: NCC(c1cccc(c1)OC)O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-12-8-4-2-3-7(5-8)9(11)6-10;/h2-5,9,11H,6,10H2,1H3;1H
• InChIKey: IKYSARHWTVLESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-methoxyphenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(3-methoxyphenyl)ethanol hydrochloride
• Synonyms: 2-amino-1-(3-methoxyphenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD05861640
• PubChem SID: 164330525
• PubChem CID: 13564496

CALCULATED PROPERTIES

• Acid pKa: 14.070017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6195607
• LogD (pH = 7.4): -1.3845799
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.66618 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%