pyrrolidin-3-amine dihydrochloride

• ChemBase ID: 146658
• Molecular Formular: C4H12Cl2N2
• Molecular Mass: 159.05748
• Monoisotopic Mass: 158.03775375
• SMILES: C1CNCC1N.Cl.Cl
• Canonical SMILES: NC1CNCC1.Cl.Cl
• InChI: InChI=1S/C4H10N2.2ClH/c5-4-1-2-6-3-4;;/h4,6H,1-3,5H2;2*1H
• InChIKey: NJPNCMOUEXEGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: pyrrolidin-3-amine dihydrochloride
• Synonyms: 3-Aminopyrrolidine dihydrochloride; 3-aminopyrrolidine dihydrochloride; Pyrrolidin-3-amine dihydrochloride; 3-氨基吡咯烷 二盐酸盐

Database IDs

• CAS Number: 103831-11-4
• MDL Number: MFCD00059018; MFCD00060176
• PubChem SID: 162240851; 24865261
• PubChem CID: 16212596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.116508
• LogD (pH = 7.4): -4.3484693
• Log P: -1.0416604
• Molar Refractivity: 25.2098 cm^3
• Polarizability: 10.427217 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H10N2 · 2HCl

DETAILS

Sigma Aldrich - 404624

Packaging
5, 25 g in glass bottle