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

• ChemBase ID: 815916
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: [C@@H]1([C@H](CC=CC1)N)C(=O)O
• Canonical SMILES: N[C@H]1CC=CC[C@H]1C(=O)O
• InChI: InChI=1S/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-2,5-6H,3-4,8H2,(H,9,10)/t5-,6+/m1/s1
• InChIKey: CQINMZNDBYQHKR-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
• Synonyms: CIS-2-AMINO-4-CYCLOHEXENE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 54162-90-2

CALCULATED PROPERTIES

• Acid pKa: 4.063784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0849237
• LogD (pH = 7.4): -2.0724556
• Log P: -2.072525
• Molar Refractivity: 38.1355 cm^3
• Polarizability: 14.704802 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%