2-amino-1-(3-methylphenyl)ethan-1-one hydrochloride

• ChemBase ID: 291656
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: Cc1cc(C(=O)CN)ccc1.Cl
• Canonical SMILES: NCC(=O)c1cccc(c1)C.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-7-3-2-4-8(5-7)9(11)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: YPTIYRQELIAXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-methylphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3-methylphenyl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(m-tolyl)ethanone hydrochloride; 2-amino-1-m-tolylethanone hydrochloride

Database IDs

• CAS Number: 70785-83-0
• MDL Number: MFCD11847066
• PubChem SID: 180677187
• PubChem CID: 69667593

CALCULATED PROPERTIES

• Acid pKa: 18.297335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6695897
• LogD (pH = 7.4): 0.86295706
• Log P: 1.1201849
• Molar Refractivity: 44.8617 cm^3
• Polarizability: 17.360382 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%