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

• ChemBase ID: 244315
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: n1c(csc1C)[C@@H](N)C.Cl.Cl
• Canonical SMILES: Cc1scc(n1)[C@@H](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/t4-;;/m0../s1
• InChIKey: NSIYHWIWQYUIEN-FHNDMYTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-methyl-1,3-thiazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: (1S)-1-(2-methyl-1,3-thiazol-4-yl)ethanamine dihydrochloride
• Synonyms: (1S)-1-(2-methyl-1,3-thiazol-4-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22628502
• PubChem SID: 164300225
• PubChem CID: 71757477

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

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.246

Product Information

• Purity: 95%