2-(5-chloro-1,3-benzothiazol-2-yl)ethan-1-amine

• ChemBase ID: 252448
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: n1c(sc2c1cc(cc2)Cl)CCN
• Canonical SMILES: NCCc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C9H9ClN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3-4,11H2
• InChIKey: WLRNHOUULSVXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1,3-benzothiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloro-1,3-benzothiazol-2-yl)ethanamine
• Synonyms: 2-(5-chloro-1,3-benzothiazol-2-yl)ethanamine

Database IDs

• CAS Number: 210428-37-8
• MDL Number: MFCD08271858
• PubChem SID: 164308358
• PubChem CID: 7131974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82246464
• LogD (pH = 7.4): 0.20307626
• Log P: 2.153464
• Molar Refractivity: 54.4333 cm^3
• Polarizability: 22.611008 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%; 98%