2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

• ChemBase ID: 77193
• Molecular Formular: C11H15N3S
• Molecular Mass: 221.3219
• Monoisotopic Mass: 221.0986685
• SMILES: N1(C(C)C)CCc2c(C1)sc(c2C#N)N
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)C(C)C
• InChI: InChI=1S/C11H15N3S/c1-7(2)14-4-3-8-9(5-12)11(13)15-10(8)6-14/h7H,3-4,6,13H2,1-2H3
• InChIKey: GRVDEWDYQKUPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• Synonyms: 2-Amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile; 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

Database IDs

• CAS Number: 26830-40-0
• MDL Number: MFCD00742042
• PubChem SID: 162042067
• PubChem CID: 544962

CALCULATED PROPERTIES

• Acid pKa: 19.29843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0495057
• LogD (pH = 7.4): 0.7000176
• Log P: 1.8339616
• Molar Refractivity: 63.5495 cm^3
• Polarizability: 23.715572 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C; 178-180°C
• Hydrophobicity(logP): 1.401

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%