1-(propan-2-yl)pyrrolidin-3-amine dihydrochloride

• ChemBase ID: 70905
• Molecular Formular: C7H18Cl2N2
• Molecular Mass: 201.13722
• Monoisotopic Mass: 200.08470395
• SMILES: NC1CN(CC1)C(C)C.Cl.Cl
• Canonical SMILES: NC1CCN(C1)C(C)C.Cl.Cl
• InChI: InChI=1S/C7H16N2.2ClH/c1-6(2)9-4-3-7(8)5-9;;/h6-7H,3-5,8H2,1-2H3;2*1H
• InChIKey: VBJDQXDPLUEPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)pyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: 1-isopropylpyrrolidin-3-amine dihydrochloride
• Synonyms: 1-Isopropyl-pyrrolidin-3-ylamine dihydrochloride

Database IDs

• CAS Number: 19985-09-2
• MDL Number: MFCD08544449
• PubChem SID: 162036613
• PubChem CID: 45789945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.951802
• LogD (pH = 7.4): -2.795723
• Log P: 0.1147705
• Molar Refractivity: 39.6719 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%