1-(2-methyl-1,3-thiazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55124
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: s1c(nc(c1)C(N)C)C.Cl.Cl
• Canonical SMILES: Cc1scc(n1)C(N)C.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-4(7)6-3-9-5(2)8-6;;/h3-4H,7H2,1-2H3;2*1H
• InChIKey: NSIYHWIWQYUIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazol-4-yl)ethanamine dihydrochloride
• Synonyms: 1-(2-Methyl-1,3-thiazol-4-yl)ethanamine dihydrochloride; [1-(2-Methyl-1,3-thiazol-4-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 317830-81-2
• MDL Number: MFCD07781067
• PubChem SID: 162059887
• PubChem CID: 45595357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1956553
• LogD (pH = 7.4): -0.61692727
• Log P: 0.5311079
• Molar Refractivity: 38.1522 cm^3
• Polarizability: 15.07118 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H12Cl2N2S

DETAILS

Sigma Aldrich - CBR00686

Other Notes
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Legal Information
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