1,3-benzothiazol-2-ylmethanamine hydrochloride

• ChemBase ID: 24526
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: n1c(sc2c1cccc2)CN.Cl
• Canonical SMILES: NCc1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C8H8N2S.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5,9H2;1H
• InChIKey: WCZDQDCFSDCIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-ylmethanamine hydrochloride; (1,3-benzothiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,3-benzothiazol-2-ylmethanamine hydrochloride
• Synonyms: (1,3-Benzothiazol-2-yl)methylamine hydrochloride; 2-(Aminomethyl)-1,3-benzothiazole hydrochloride; (1,3-Benzothiazol-2-ylmethyl)amine hydrochloride; 1,3-Benzothiazol-2-ylmethylamine hydrochloride

Database IDs

• CAS Number: 29198-41-2
• MDL Number: MFCD03783535
• PubChem SID: 160987833
• PubChem CID: 2776261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8764342
• LogD (pH = 7.4): 0.80079097
• Log P: 1.3124067
• Molar Refractivity: 44.9291 cm^3
• Polarizability: 19.00728 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254°C

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H9ClN2S

DETAILS

Sigma Aldrich - CBR00935

Other Notes
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Legal Information
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