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CAS 888216-48-6 BENZOIC ACID, 2,4-DIMETHOXY-5-(1-METHYLETHYL)- molecular structure lightbox
CAS RN: 888216-48-6

BENZOIC ACID, 2,4-DIMETHOXY-5-(1-METHYLETHYL)-

  • Product code: SSC-200547
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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: >95%
  • 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 888216-48-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

888216-48-6 / 2,4-dimethoxy-5-propan-2-ylbenzoic acid

Standard CAS: 888216-48-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
888216-48-6
Multi CAS
No
Molecular Formula
C12H16O4
Molecular Weight
224.250000
Exact Mass
224.104859
InChI
InChI=1S/C12H16O4/c1-7(2)8-5-9(12(13)14)11(16-4)6-10(8)15-3/h5-7H,1-4H3,(H,13,14)
InChIKey
HBZUUAZIRUJIBP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.59
TPSA
55.76

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

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

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