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

• ChemBase ID: 244466
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: n1c(sc2c1CCCC2)CCN
• Canonical SMILES: NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C9H14N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6,10H2
• InChIKey: BDCAMWDLMRVNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 642078-29-3
• MDL Number: MFCD05221145
• PubChem SID: 164300376
• PubChem CID: 4673867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4575632
• LogD (pH = 7.4): -0.47433797
• Log P: 1.5265958
• Molar Refractivity: 50.7627 cm^3
• Polarizability: 19.703049 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%