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CAS 101789-41-7 3,3′,5,5′-TETRAMETHYLBENZIL molecular structure lightbox
CAS RN: 101789-41-7

3,3′,5,5′-TETRAMETHYLBENZIL

  • Product code: SSC-002822
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101789-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Hong Kong Inquiry
0.25g >97% 2 In Stock Shenzhen Inquiry
1g >97% 2 In Stock Shanghai Inquiry
5g >97% 2 In Stock Shenzhen Inquiry
10g >97% 2 In Stock Beijing Inquiry

101789-41-7 / 1,2-bis(3,5-dimethylphenyl)ethane-1,2-dione

3,3',5,5'-tetramethylbenzil | 1,2-bis(3,5-dimethylphenyl)ethane-1,2-dione | 1,2-Bis(3,5-dimethylphenyl)-1,2-ethanedione

Standard CAS: 101789-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101789-41-7
Multi CAS
No
Molecular Formula
C18H18O2
Molecular Weight
266.300000
Exact Mass
266.130680
SMILES
CC1=CC(=CC(=C1)C(=O)C(=O)C2=CC(=CC(=C2)C)C)C
InChI
InChI=1S/C18H18O2/c1-11-5-12(2)8-15(7-11)17(19)18(20)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKey
NIFPMZQJIMISDT-UHFFFAOYSA-N
Synonyms
3,3',5,5'-tetramethylbenzil 1,2-bis(3,5-dimethylphenyl)ethane-1,2-dione 1,2-Bis(3,5-dimethylphenyl)-1,2-ethanedione MFCD22200261 3,3',5,5'-tetramethyl-Benzil

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
80.49
TPSA
34.14

LogP / Solubility

WLOGP
3.99
MLOGP
3.52
XLogP3
4.4
Consensus LogP
3.97
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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