rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxamide

• ChemBase ID: 813592
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: [C@@H]1([C@H](CC=CC1)N)C(=O)N
• Canonical SMILES: N[C@H]1CC=CC[C@H]1C(=O)N
• InChI: InChI=1S/C7H12N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-2,5-6H,3-4,8H2,(H2,9,10)/t5-,6+/m1/s1
• InChIKey: JXMUPIBGRUPBHN-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxamide
• Synonyms: CIS-2-AMINO-4-CYCLOHEXENE-1-CARBOXAMIDE

Database IDs

• CAS Number: 111302-96-6

CALCULATED PROPERTIES

• Acid pKa: 16.622744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.58814
• LogD (pH = 7.4): -2.5380416
• Log P: -0.61640066
• Molar Refractivity: 39.9577 cm^3
• Polarizability: 15.3882 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%