[2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine hydrochloride

• ChemBase ID: 144382
• Molecular Formular: C7H13ClN2S
• Molecular Mass: 192.70952
• Monoisotopic Mass: 192.04879711
• SMILES: CC(C)c1nc(cs1)CN.Cl
• Canonical SMILES: NCc1csc(n1)C(C)C.Cl
• InChI: InChI=1S/C7H12N2S.ClH/c1-5(2)7-9-6(3-8)4-10-7;/h4-5H,3,8H2,1-2H3;1H
• InChIKey: SGCVBAFZQGKHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: (2-isopropyl-1,3-thiazol-4-yl)methanamine hydrochloride
• Synonyms: 1-(2-Isopropyl-1,3-thiazol-4-yl)methanamine hydrochloride; (2-Isopropylthiazol-4-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1262771-25-4
• MDL Number: MFCD18428095
• PubChem SID: 162238597
• PubChem CID: 53398951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3790581
• LogD (pH = 7.4): 0.27942643
• Log P: 1.2058657
• Molar Refractivity: 42.8597 cm^3
• Polarizability: 16.909742 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H13ClN2S

DETAILS

Sigma Aldrich - CBR01016

Analysis Note
may contain up to 2 eq HCl
Other Notes
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Legal Information
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