(2-ethyl-1,3-thiazol-4-yl)methanamine hydrate dihydrochloride

• ChemBase ID: 144296
• Molecular Formular: C6H14Cl2N2OS
• Molecular Mass: 233.15916
• Monoisotopic Mass: 232.02038944
• SMILES: CCc1nc(cs1)CN.O.Cl.Cl
• Canonical SMILES: CCc1scc(n1)CN.O.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH.H2O/c1-2-6-8-5(3-7)4-9-6;;;/h4H,2-3,7H2,1H3;2*1H;1H2
• InChIKey: XIESVHVEZLDABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethyl-1,3-thiazol-4-yl)methanamine hydrate dihydrochloride
• IUPAC Traditional name: (2-ethyl-1,3-thiazol-4-yl)methanamine hydrate dihydrochloride
• Synonyms: 1-(2-Ethyl-1,3-thiazol-4-yl)methanamine dihydrochloride hydrate

Database IDs

• MDL Number: MFCD13193880
• PubChem SID: 162238511
• PubChem CID: 53398931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.924358
• LogD (pH = 7.4): -0.2667149
• Log P: 0.6628795
• Molar Refractivity: 38.2852 cm^3
• Polarizability: 15.07153 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H14Cl2N2OS

DETAILS

Sigma Aldrich - CBR00988

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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