(1S,2S)-cyclopentane-1,2-diamine dihydrochloride

• ChemBase ID: 141212
• Molecular Formular: C5H14Cl2N2
• Molecular Mass: 173.08406
• Monoisotopic Mass: 172.05340382
• SMILES: C1C[C@@H]([C@H](C1)N)N.Cl.Cl
• Canonical SMILES: N[C@H]1CCC[C@@H]1N.Cl.Cl
• InChI: InChI=1S/C5H12N2.2ClH/c6-4-2-1-3-5(4)7;;/h4-5H,1-3,6-7H2;2*1H/t4-,5-;;/m0../s1
• InChIKey: VZCLGIZICFQJBX-RSLHMRQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-cyclopentane-1,2-diamine dihydrochloride
• IUPAC Traditional name: (1S,2S)-cyclopentane-1,2-diamine dihydrochloride
• Synonyms: (1S,2S)-trans-1,2-Cyclopentanediamine dihydrochloride; (1S,2S)-反式-1,2-环戊烷二胺 二盐酸盐

Database IDs

• CAS Number: 477873-22-6
• MDL Number: MFCD10000874
• PubChem SID: 162235447
• PubChem CID: 24882146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.3003764
• LogD (pH = 7.4): -3.1828077
• Log P: -0.4525424
• Molar Refractivity: 29.351 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +23.5±1.0°, c = 2 in 1 M HCl

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98.5-101.5% (AT)
• Impurities: ≤3.0% water
• Empirical Formula (Hill Notation): C5H12N2 · 2HCl

DETAILS

Sigma Aldrich - 670219

Packaging
1 g in glass bottle
250 mg in glass bottle