5-amino-2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile dihydrochloride

• ChemBase ID: 12661
• Molecular Formular: C9H12Cl3N3O
• Molecular Mass: 284.57008
• Monoisotopic Mass: 283.00459506
• SMILES: C(#N)c1c(c(c(nc1Cl)C)N)COC.Cl.Cl
• Canonical SMILES: COCc1c(N)c(C)nc(c1C#N)Cl.Cl.Cl
• InChI: InChI=1S/C9H10ClN3O.2ClH/c1-5-8(12)7(4-14-2)6(3-11)9(10)13-5;;/h4,12H2,1-2H3;2*1H
• InChIKey: VYEVLVUNSMLHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile dihydrochloride
• IUPAC Traditional name: 5-amino-2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile dihydrochloride
• Synonyms: 5-Amino-2-chloro-4-methoxymethyl-6-methyl-nicotinonitrile dihydrochloride; 5-Amino-2-chloro-3-cyano-4-(methoxymethyl)-6-methylpyridine dihydrochloride; 5-Amino-2-chloro-4-(methoxymethyl)-6-methylnicotinonitrile dihydrochloride

Database IDs

• CAS Number: 1185303-33-6
• MDL Number: MFCD06799729
• PubChem SID: 160975968
• PubChem CID: 44118578

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6141123
• LogD (pH = 7.4): 0.6141124
• Log P: 0.6141124
• Molar Refractivity: 56.3478 cm^3
• Polarizability: 20.527496 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false