4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine

• ChemBase ID: 306862
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: n1c2c(sc1CN)CCCC2
• Canonical SMILES: NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C8H12N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-5,9H2
• InChIKey: MVXOUEFCXDHEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
• Synonyms: (4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

Database IDs

• CAS Number: 651706-15-9
• MDL Number: MFCD05221863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1766919
• LogD (pH = 7.4): 0.5108177
• Log P: 1.2895831
• Molar Refractivity: 46.0633 cm^3
• Polarizability: 17.945114 Å^3
• Polar Surface Area: 38.91 Å^2