1-(1,3-thiazol-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 55667
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: c1(nccs1)C(N)CC.Cl.Cl
• Canonical SMILES: CCC(c1nccs1)N.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-2-5(7)6-8-3-4-9-6;;/h3-5H,2,7H2,1H3;2*1H
• InChIKey: CJGWSBKZSVHWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: [1-(1,3-Thiazol-2-yl)propyl]amine dihydrochloride; 1-(1,3-Thiazol-2-yl)propan-1-amine dihydrochloride

Database IDs

• CAS Number: 473733-53-8
• MDL Number: MFCD18071195
• PubChem SID: 162060430
• PubChem CID: 53398794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5769072
• LogD (pH = 7.4): 0.105086654
• Log P: 0.9222601
• Molar Refractivity: 38.0847 cm^3
• Polarizability: 15.15427 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): C6H12Cl2N2S

DETAILS

Sigma Aldrich - CBR00629

Other Notes
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Legal Information
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