4-(methylamino)butan-2-one hydrochloride

• ChemBase ID: 244579
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: O=C(CCNC)C.Cl
• Canonical SMILES: CNCCC(=O)C.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-5(7)3-4-6-2;/h6H,3-4H2,1-2H3;1H
• InChIKey: JCVLSZATCUEEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)butan-2-one hydrochloride
• IUPAC Traditional name: 4-(methylamino)butan-2-one hydrochloride
• Synonyms: 4-(methylamino)butan-2-one hydrochloride

Database IDs

• MDL Number: MFCD22741217
• PubChem SID: 164300489
• PubChem CID: 71757544

CALCULATED PROPERTIES

• Acid pKa: 18.335585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3541439
• LogD (pH = 7.4): -2.4945788
• Log P: -0.1482569
• Molar Refractivity: 29.0285 cm^3
• Polarizability: 11.537048 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): -0.383

Product Information

• Purity: 95%