N-(1,3-thiazol-5-ylmethyl)cyclopropanamine dihydrochloride

• ChemBase ID: 55588
• Molecular Formular: C7H12Cl2N2S
• Molecular Mass: 227.15458
• Monoisotopic Mass: 226.00982475
• SMILES: n1csc(c1)CNC1CC1.Cl.Cl
• Canonical SMILES: N(C1CC1)Cc1scnc1.Cl.Cl
• InChI: InChI=1S/C7H10N2S.2ClH/c1-2-6(1)9-4-7-3-8-5-10-7;;/h3,5-6,9H,1-2,4H2;2*1H
• InChIKey: VQUGKALEENKTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-5-ylmethyl)cyclopropanamine dihydrochloride
• IUPAC Traditional name: N-(1,3-thiazol-5-ylmethyl)cyclopropanamine dihydrochloride
• Synonyms: N-(1,3-Thiazol-5-ylmethyl)cyclopropanamine dihydrochloride

Database IDs

• MDL Number: MFCD13186090
• PubChem SID: 162060351
• PubChem CID: 56773637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.86627
• LogD (pH = 7.4): -0.14702049
• Log P: 0.7883914
• Molar Refractivity: 41.5097 cm^3
• Polarizability: 16.268442 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false