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CAS 120-44-5 DESOXYANISOIN molecular structure lightbox
CAS RN: 120-44-5

DESOXYANISOIN

  • Product code: SSC-020788
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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: 25g, 100g
  • 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 120-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry
100g ≥97% 0 Out of Stock Hong Kong Inquiry

120-44-5 / 1,2-bis(4-methoxyphenyl)ethanone

Desoxyanisoin | 1,2-Bis(4-methoxyphenyl)ethanone | Deoxyanisoin

Standard CAS: 120-44-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120-44-5
Multi CAS
Yes
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
SMILES
COC1=CC=C(C=C1)CC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3
InChIKey
SICBLYCPRWNHHP-UHFFFAOYSA-N
Synonyms
Desoxyanisoin 1,2-Bis(4-methoxyphenyl)ethanone Deoxyanisoin 4,4'-Dimethoxydeoxybenzoin Deoxy-p-anisoin

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
74.02
TPSA
35.53

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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