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CAS 1218-89-9 4,4′-Dimethylbenzoin molecular structure lightbox
CAS RN: 1218-89-9

4,4′-Dimethylbenzoin

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250529 1g In stock Tianjin, Chengdu Inquiry
Batchno.20260622 25g In stock Wuhan Inquiry
Batchno.20250105 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-024585
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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: 5g
  • Available purity: ≥98%
  • 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 1218-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

1218-89-9 / 2-hydroxy-1,2-bis(4-methylphenyl)ethanone

Standard CAS: 1218-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218-89-9
Multi CAS
No
Molecular Formula
C16H16O2
Molecular Weight
240.300000
Exact Mass
240.115030
SMILES
CC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)C)O
InChI
InChI=1S/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3
InChIKey
NBYSFWKNMLCZLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.65
TPSA
37.3

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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