benzyl (2S)-2-[5-(chloromethyl)-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate hydrochloride

• ChemBase ID: 280908
• Molecular Formular: C16H19Cl2N3O2
• Molecular Mass: 356.24696
• Monoisotopic Mass: 355.08543222
• SMILES: c1(n[nH]c(c1)CCl)[C@H]1N(C(=O)OCc2ccccc2)CCC1.Cl
• Canonical SMILES: ClCc1[nH]nc(c1)[C@@H]1CCCN1C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H18ClN3O2.ClH/c17-10-13-9-14(19-18-13)15-7-4-8-20(15)16(21)22-11-12-5-2-1-3-6-12;/h1-3,5-6,9,15H,4,7-8,10-11H2,(H,18,19);1H/t15-;/m0./s1
• InChIKey: NNJHQTXVFYFPGD-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-[5-(chloromethyl)-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate hydrochloride
• IUPAC Traditional name: benzyl (2S)-2-[5-(chloromethyl)-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate hydrochloride
• Synonyms: benzyl (2S)-2-[5-(chloromethyl)-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09971771
• PubChem SID: 180666439
• PubChem CID: 43810904

CALCULATED PROPERTIES

• Acid pKa: 13.649837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.995917
• LogD (pH = 7.4): 2.9959533
• Log P: 2.995954
• Molar Refractivity: 85.304 cm^3
• Polarizability: 32.630386 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%