2-amino-3-methoxypropanenitrile hydrochloride

• ChemBase ID: 247216
• Molecular Formular: C4H9ClN2O
• Molecular Mass: 136.58006
• Monoisotopic Mass: 136.0403406
• SMILES: N#CC(N)COC.Cl
• Canonical SMILES: COCC(C#N)N.Cl
• InChI: InChI=1S/C4H8N2O.ClH/c1-7-3-4(6)2-5;/h4H,3,6H2,1H3;1H
• InChIKey: ONHOUAMKDAKFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methoxypropanenitrile hydrochloride
• IUPAC Traditional name: 2-amino-3-methoxypropanenitrile hydrochloride
• Synonyms: 2-amino-3-methoxypropanenitrile hydrochloride

Database IDs

• PubChem SID: 164303126
• PubChem CID: 71758170

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5446515
• LogD (pH = 7.4): -0.9415878
• Log P: -0.9245459
• Molar Refractivity: 25.7715 cm^3
• Polarizability: 10.179906 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.505

Product Information

• Purity: 95%