2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 283382
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c(c(cc2c1CCN(C2)C)C#N)N
• Canonical SMILES: N#Cc1cc2CN(C)CCc2nc1N
• InChI: InChI=1S/C10H12N4/c1-14-3-2-9-8(6-14)4-7(5-11)10(12)13-9/h4H,2-3,6H2,1H3,(H2,12,13)
• InChIKey: SBIXNVLNBYDQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-amino-6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD20232416
• PubChem SID: 180668913
• PubChem CID: 54595748

CALCULATED PROPERTIES

• Acid pKa: 19.727077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7464561
• LogD (pH = 7.4): -1.1000947
• Log P: 0.38830984
• Molar Refractivity: 55.9111 cm^3
• Polarizability: 20.48364 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -0.064

Product Information

• Purity: 95%