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

• ChemBase ID: 24527
• Molecular Formular: C9H11ClN2S
• Molecular Mass: 214.71504
• Monoisotopic Mass: 214.03314704
• SMILES: n1c(sc2c1cccc2)CCN.Cl
• Canonical SMILES: NCCc1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C9H10N2S.ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6,10H2;1H
• InChIKey: UEAXSLJBPLFBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696402
• PubChem SID: 160987834
• PubChem CID: 44118455

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H11ClN2S

DETAILS

Sigma Aldrich - CBR01040

Analysis Note
may contain up to 2 eq HCl and/or 0.5 eq water
Other Notes
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Legal Information
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