1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethan-1-amine

• ChemBase ID: 306863
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: n1c(sc2c1CCCC2)C(N)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)N
• InChI: InChI=1S/C9H14N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h6H,2-5,10H2,1H3
• InChIKey: XTHNIXNHWPALKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 642929-73-5
• MDL Number: MFCD05221625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.760313
• LogD (pH = 7.4): 0.8845885
• Log P: 1.8583473
• Molar Refractivity: 50.5572 cm^3
• Polarizability: 19.783714 Å^3
• Polar Surface Area: 38.91 Å^2