3-amino-5-tert-butylthiophene-2-carbonitrile

• ChemBase ID: 101584
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: c1(sc(c(c1)N)C#N)C(C)(C)C
• Canonical SMILES: N#Cc1sc(cc1N)C(C)(C)C
• InChI: InChI=1S/C9H12N2S/c1-9(2,3)8-4-6(11)7(5-10)12-8/h4H,11H2,1-3H3
• InChIKey: LXOOZZBIGDJRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-tert-butylthiophene-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-tert-butylthiophene-2-carbonitrile
• Synonyms: 3-amino-5-(tert-butyl)thiophene-2-carbonitrile; 3-amino-5-tert-butylthiophene-2-carbonitrile

Database IDs

• CAS Number: 677277-39-3
• MDL Number: MFCD01570126
• PubChem SID: 162088011
• PubChem CID: 2808415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5907931
• LogD (pH = 7.4): 2.5907931
• Log P: 2.5907931
• Molar Refractivity: 51.8199 cm^3
• Polarizability: 19.231918 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.569

Product Information

• Purity: 90%; 95%