(2R,3ar,5S,6ar)-octahydropentalene-2,5-diamine

• ChemBase ID: 282809
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: [C@@H]12[C@@H](C[C@@H](C1)N)C[C@H](C2)N
• Canonical SMILES: N[C@@H]1C[C@H]2[C@@H](C1)C[C@H](C2)N
• InChI: InChI=1S/C8H16N2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-8H,1-4,9-10H2/t5-,6+,7-,8+
• InChIKey: OUHWMCOQNXSALJ-KVFPUHGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3ar,5S,6ar)-octahydropentalene-2,5-diamine
• IUPAC Traditional name: (2R,3ar,5S,6ar)-octahydropentalene-2,5-diamine
• Synonyms: octahydropentalene-2,5-diamine

Database IDs

• PubChem SID: 180668340
• PubChem CID: 15188748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.264965
• LogD (pH = 7.4): -5.6789694
• Log P: -0.20947637
• Molar Refractivity: 41.555 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.306

Product Information

• Purity: 95%