2-(1-{[4-(hydroxymethyl)phenyl]amino}-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 152312
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: CC(C)CC(=C1C(=O)CC(CC1=O)(C)C)Nc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)NC(=C1C(=O)CC(CC1=O)(C)C)CC(C)C
• InChI: InChI=1S/C20H27NO3/c1-13(2)9-16(21-15-7-5-14(12-22)6-8-15)19-17(23)10-20(3,4)11-18(19)24/h5-8,13,21-22H,9-12H2,1-4H3
• InChIKey: GARPDGDSXTZYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[4-(hydroxymethyl)phenyl]amino}-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(1-{[4-(hydroxymethyl)phenyl]amino}-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: Dmab-OH; 2-{1-[4-(Hydroxymethyl)phenylamino]-3-methylbutylidene}-5,5-dimethyl-1,3-cyclohexanedione; 2-{1-[4-(羟甲基)苯氨基]-3-甲基亚丁基}-5,5-二甲基-1,3-环己二酮

Database IDs

• CAS Number: 172611-73-3
• MDL Number: MFCD01075006
• PubChem SID: 162246457; 24850406
• PubChem CID: 3474205

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.2622738
• Log P: 3.262274
• Molar Refractivity: 98.619 cm^3
• Polarizability: 37.03467 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.594304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.262274

PROPERTIES

Physical Property

• Melting Point: 156-160

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C20H27NO3

DETAILS

Sigma Aldrich - 17250

Packaging
2.5 g in poly bottle