2-amino-1-(pyridin-3-yl)ethan-1-one dihydrochloride

• ChemBase ID: 245853
• Molecular Formular: C7H10Cl2N2O
• Molecular Mass: 209.0731
• Monoisotopic Mass: 208.01701831
• SMILES: C(=O)(c1cnccc1)CN.Cl.Cl
• Canonical SMILES: NCC(=O)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C7H8N2O.2ClH/c8-4-7(10)6-2-1-3-9-5-6;;/h1-3,5H,4,8H2;2*1H
• InChIKey: OFMCORUCLRVDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(pyridin-3-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-amino-1-(pyridin-3-yl)ethanone dihydrochloride
• Synonyms: 2-amino-1-(pyridin-3-yl)ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD09260971
• PubChem SID: 164301763
• PubChem CID: 19018582

CALCULATED PROPERTIES

• Acid pKa: 17.72553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.323864
• LogD (pH = 7.4): -0.83316684
• Log P: -0.6109089
• Molar Refractivity: 37.6636 cm^3
• Polarizability: 14.689698 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.565

Product Information

• Purity: 95%