3-amino-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 101912
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C1=C(CC(CC1=O)(C)C)N
• Canonical SMILES: NC1=CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C8H13NO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5,9H2,1-2H3
• InChIKey: MTZNODTZOSBYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-amino-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-AMINO 5,5-DIMETHYLCYLCOHEX-2-ENONE; 3-amino-5,5-dimethylcyclohex-2-enone; 3-amino-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• CAS Number: 873-95-0
• MDL Number: MFCD00045531
• PubChem SID: 162088567
• PubChem CID: 136680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38784397
• LogD (pH = 7.4): 0.60552806
• Log P: 0.6091487
• Molar Refractivity: 42.0682 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 170°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05221275

MP Biomedicals Rare Chemical collection