rel-(1R,2R)-2-aminocyclohexane-1-carboxamide

• ChemBase ID: 804795
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: [C@@H]1([C@@H](CCCC1)N)C(=O)N
• Canonical SMILES: N[C@@H]1CCCC[C@H]1C(=O)N
• InChI: InChI=1S/C7H14N2O/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H2,9,10)/t5-,6-/m1/s1
• InChIKey: DXNKJRKPVQVDJW-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-2-aminocyclohexane-1-carboxamide
• IUPAC Traditional name: rel-(1R,2R)-2-aminocyclohexane-1-carboxamide
• Synonyms: TRANS-2-AMINO-CYCLOHEXANECARBOXYLIC ACID AMIDE

Database IDs

• CAS Number: 26685-84-7

CALCULATED PROPERTIES

• Acid pKa: 16.709364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2325113
• LogD (pH = 7.4): -2.2217443
• Log P: -0.25447896
• Molar Refractivity: 38.8411 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%