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CAS 112004-83-8 4,4′-Dipivaloyloxybenzophenone molecular structure lightbox
CAS RN: 112004-83-8

4,4′-Dipivaloyloxybenzophenone

  • Product code: SSC-012544
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 112004-83-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

112004-83-8 / [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate

4,4'-BIS(TRIMETHYLACETOXY)BENZOPHENONE | Carbonylbis(4,1-phenylene) bis(2,2-dimethylpropanoate) | 4,4'-dipivaloyloxybenzophenone

Standard CAS: 112004-83-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112004-83-8
Multi CAS
Yes
Molecular Formula
C23H26O5
Molecular Weight
382.400000
Exact Mass
382.178024
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC(=O)C(C)(C)C
InChI
InChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
InChIKey
KTYGBVWDYRYTSS-UHFFFAOYSA-N
Synonyms
4,4'-BIS(TRIMETHYLACETOXY)BENZOPHENONE Carbonylbis(4,1-phenylene) bis(2,2-dimethylpropanoate) 4,4'-dipivaloyloxybenzophenone MFCD03932084 [4-[4-(2,2-dimethylpropanoyloxy)benzoyl]phenyl] 2,2-dimethylpropanoate

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
106.5
TPSA
69.67

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
5.6
Consensus LogP
4.89
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin] H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (97.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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