N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

• ChemBase ID: 273476
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: c12c(nc(s1)C)CCCC2NC
• Canonical SMILES: CNC1CCCc2c1sc(n2)C
• InChI: InChI=1S/C9H14N2S/c1-6-11-8-5-3-4-7(10-2)9(8)12-6/h7,10H,3-5H2,1-2H3
• InChIKey: WQLOQZQVGNEGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
• IUPAC Traditional name: N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
• Synonyms: N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

Database IDs

• MDL Number: MFCD16677210
• PubChem SID: 164329386
• PubChem CID: 54444371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7719282
• LogD (pH = 7.4): -0.37591147
• Log P: 1.3086004
• Molar Refractivity: 50.4972 cm^3
• Polarizability: 19.78151 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%