rel-(1R,3R)-cyclopentane-1,3-diamine

• ChemBase ID: 796606
• Molecular Formular: C5H12N2
• Molecular Mass: 100.16218
• Monoisotopic Mass: 100.10004839
• SMILES: [C@@H]1(C[C@@H](CC1)N)N
• Canonical SMILES: N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C5H12N2/c6-4-1-2-5(7)3-4/h4-5H,1-3,6-7H2/t4-,5-/m1/s1
• InChIKey: ZQWRZCZEOLZBQF-RFZPGFLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,3R)-cyclopentane-1,3-diamine
• IUPAC Traditional name: rel-(1R,3R)-cyclopentane-1,3-diamine
• Synonyms: trans-Cyclopentane-1,3-diaMine

Database IDs

• CAS Number: 573704-66-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.7608733
• LogD (pH = 7.4): -5.234656
• Log P: -0.83715135
• Molar Refractivity: 29.6154 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%