1-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)piperazine dihydrochloride

• ChemBase ID: 242327
• Molecular Formular: C12H20Cl2N4OS
• Molecular Mass: 339.2844
• Monoisotopic Mass: 338.07348764
• SMILES: c1(N2CCN(C(=O)[C@H]3NCCC3)CC2)nccs1.Cl.Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)[C@@H]1CCCN1.Cl.Cl
• InChI: InChI=1S/C12H18N4OS.2ClH/c17-11(10-2-1-3-13-10)15-5-7-16(8-6-15)12-14-4-9-18-12;;/h4,9-10,13H,1-3,5-8H2;2*1H/t10-;;/m0../s1
• InChIKey: DAEFRVXREOODKU-XRIOVQLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)piperazine dihydrochloride
• Synonyms: 1-[(2S)-pyrrolidine-2-carbonyl]-4-(1,3-thiazol-2-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD22566034
• PubChem SID: 164298237
• PubChem CID: 71756998

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5841582
• LogD (pH = 7.4): -1.7337055
• Log P: 0.6245507
• Molar Refractivity: 70.9102 cm^3
• Polarizability: 27.126541 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.886

Product Information

• Purity: 95%