N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride

• ChemBase ID: 243850
• Molecular Formular: C10H17Cl2N3O2S
• Molecular Mass: 314.23188
• Monoisotopic Mass: 313.04185316
• SMILES: c1(C(=O)NC2[C@H](CNC2)OC)c(ncs1)C.Cl.Cl
• Canonical SMILES: CO[C@H]1CNCC1NC(=O)c1scnc1C.Cl.Cl
• InChI: InChI=1S/C10H15N3O2S.2ClH/c1-6-9(16-5-12-6)10(14)13-7-3-11-4-8(7)15-2;;/h5,7-8,11H,3-4H2,1-2H3,(H,13,14);2*1H/t7?,8-;;/m0../s1
• InChIKey: DIHGNOXEPDCEGY-AEUOCKLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride
• IUPAC Traditional name: N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride
• Synonyms: N-[(4S)-4-methoxypyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide dihydrochloride

Database IDs

• MDL Number: MFCD22628390
• PubChem SID: 164299760
• PubChem CID: 71757358

CALCULATED PROPERTIES

• Acid pKa: 13.504348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6781397
• LogD (pH = 7.4): -2.6527448
• Log P: -0.4932052
• Molar Refractivity: 60.7564 cm^3
• Polarizability: 23.493742 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%