2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 16930
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: c1(c2ccccc2)nc(sc1)CCN.Cl
• Canonical SMILES: NCCc1scc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C11H12N2S.ClH/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9;/h1-5,8H,6-7,12H2;1H
• InChIKey: CONWWOZXJJXGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-phenyl-1,3-thiazol-2-yl)ethanamine hydrochloride
• Synonyms: 2-(4-Phenyl-1,3-thiazol-2-yl)ethanamine hydrochloride; 2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride; 2-(4-Phenyl-thiazol-2-yl)-ethylamine hydrochloride

Database IDs

• CAS Number: 124534-88-9
• MDL Number: MFCD06241291
• PubChem SID: 160980237
• PubChem CID: 16192921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8764443
• LogD (pH = 7.4): 0.13852178
• Log P: 2.1010618
• Molar Refractivity: 58.5304 cm^3
• Polarizability: 24.210855 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.875

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H13ClN2S

DETAILS

Sigma Aldrich - CBR01015

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
Product of ChemBridge Corp.