2-(1,3-benzothiazol-2-yl)ethan-1-amine

• ChemBase ID: 249688
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: n1c(sc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2
• InChIKey: HLTRQIYNHRBUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)ethanamine
• Synonyms: 2-(1,3-benzothiazol-2-yl)ethanamine

Database IDs

• CAS Number: 82928-10-7
• MDL Number: MFCD00068158
• PubChem SID: 164305598
• PubChem CID: 4962595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4266042
• LogD (pH = 7.4): -0.40090612
• Log P: 1.5494194
• Molar Refractivity: 49.6285 cm^3
• Polarizability: 20.766153 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.371

Product Information

• Purity: 95%; 98%