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CAS 111011-78-0 3-(5,5-diMethyl-2-oxo-1,3,2-dioxaphorinane-2-yl)-4-(3-nitrophenyl)-bu-3-en-2-one molecular structure lightbox
CAS RN: 111011-78-0

3-(5,5-diMethyl-2-oxo-1,3,2-dioxaphorinane-2-yl)-4-(3-nitrophenyl)-bu-3-en-2-one

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Batchno.20250404 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS111011-78-0
  • Purity/Analytical Methods: >99.0%
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111011-78-0 / (Z)-3-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-4-(3-nitrophenyl)but-3-en-2-one

(E)-3-(5,5-DIMETHYL-2-OXIDO-1,3,2-DIOXAPHOSPHINAN-2-YL)-4-(3-NITROPHENYL)BUT-3-EN-2-ONE | 3-(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-4-(3-nitrophenyl)but-3-en-2-one | C15H18NO6P

Standard CAS: 111011-78-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111011-78-0
Multi CAS
Yes
Molecular Formula
C15H18NO6P
Molecular Weight
339.280000
Exact Mass
339.087174
SMILES
CC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/P2(=O)OCC(CO2)(C)C
InChI
InChI=1S/C15H18NO6P/c1-11(17)14(23(20)21-9-15(2,3)10-22-23)8-12-5-4-6-13(7-12)16(18)19/h4-8H,9-10H2,1-3H3/b14-8+
InChIKey
UMECHLASJBPFHE-RIYZIHGNSA-N
Synonyms
(E)-3-(5,5-DIMETHYL-2-OXIDO-1,3,2-DIOXAPHOSPHINAN-2-YL)-4-(3-NITROPHENYL)BUT-3-EN-2-ONE 3-(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-4-(3-nitrophenyl)but-3-en-2-one C15H18NO6P SCHEMBL10479632 F86517

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
85.05
TPSA
95.74

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
2.1
Consensus LogP
3.08
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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