octahydrocyclopenta[c]pyrrol-2-amine hydrochloride

• ChemBase ID: 150485
• Molecular Formular: C7H15ClN2
• Molecular Mass: 162.6604
• Monoisotopic Mass: 162.09237617
• SMILES: C1CC2CN(CC2C1)N.Cl
• Canonical SMILES: NN1CC2C(C1)CCC2.Cl
• InChI: InChI=1S/C7H14N2.ClH/c8-9-4-6-2-1-3-7(6)5-9;/h6-7H,1-5,8H2;1H
• InChIKey: WPYNXKFLSQEEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydrocyclopenta[c]pyrrol-2-amine hydrochloride
• IUPAC Traditional name: hexahydro-1H-cyclopenta[c]pyrrol-2-amine hydrochloride
• Synonyms: 3-Amino-3-azabicyclo[3.3.0]octane hydrochloride; Hexahydrocyclopenta[c]pyrrol-2(1H)-amine hydrochloride; 3-氨基-3-氮杂双环[3.3.0]辛烷 盐酸盐

Database IDs

• CAS Number: 58108-05-7
• EC Number: 261-131-9
• MDL Number: MFCD00792451
• PubChem SID: 24874267; 162244646
• PubChem CID: 16213802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39610082
• LogD (pH = 7.4): 0.2302746
• Log P: 0.24856569
• Molar Refractivity: 38.4605 cm^3
• Polarizability: 15.022503 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174 °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%
• Empirical Formula (Hill Notation): C7H14N2 · HCl

DETAILS

Sigma Aldrich - 522341

Packaging
5 g in glass bottle