[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methanamine dihydrochloride

• ChemBase ID: 55224
• Molecular Formular: C8H15Cl2N3S
• Molecular Mass: 256.1958
• Monoisotopic Mass: 255.03637386
• SMILES: c1(nc(cs1)CN)N1CCCC1.Cl.Cl
• Canonical SMILES: NCc1csc(n1)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C8H13N3S.2ClH/c9-5-7-6-12-8(10-7)11-3-1-2-4-11;;/h6H,1-5,9H2;2*1H
• InChIKey: FTYBATITBQIEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methanamine dihydrochloride
• Synonyms: [(2-Pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]amine dihydrochloride

Database IDs

• CAS Number: 1209952-47-5
• MDL Number: MFCD13857383
• PubChem SID: 162059987
• PubChem CID: 47000697

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5777564
• LogD (pH = 7.4): 0.068704896
• Log P: 1.0373702
• Molar Refractivity: 50.6605 cm^3
• Polarizability: 19.24637 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false