2-(aminomethyl)-6-methoxyphenol hydrochloride

• ChemBase ID: 32186
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: c1(c(CN)cccc1OC)O.Cl
• Canonical SMILES: NCc1cccc(c1O)OC.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-11-7-4-2-3-6(5-9)8(7)10;/h2-4,10H,5,9H2,1H3;1H
• InChIKey: CVQJWPMYEYQEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-6-methoxyphenol hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-6-methoxyphenol hydrochloride
• Synonyms: 2-(Aminomethyl)-6-methoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD00465363
• PubChem SID: 160995493
• PubChem CID: 25049782

CALCULATED PROPERTIES

• Acid pKa: 8.766698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3502
• LogD (pH = 7.4): -1.4247036
• Log P: -0.25964049
• Molar Refractivity: 42.9755 cm^3
• Polarizability: 16.813118 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.226

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%