ethyl 3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 53245
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C1=CC2C(C(C1C2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C2C=CC(C1N)C2
• InChI: InChI=1S/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3
• InChIKey: SMNRHCYSKKEJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC Traditional name: ethyl 3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
• Synonyms: (1R,3R,4S)-Ethyl 3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate

Database IDs

• CAS Number: 105786-34-3
• MDL Number: MFCD14707650
• PubChem SID: 162058008
• PubChem CID: 2724646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5563884
• LogD (pH = 7.4): -1.6632915
• Log P: 0.43694136
• Molar Refractivity: 50.2702 cm^3
• Polarizability: 19.742533 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%