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CAS 749920-21-6 3-CHLORO-5-METHOXY-4-(3-METHYLBUTOXY)BENZOIC ACID molecular structure lightbox
CAS RN: 749920-21-6

3-CHLORO-5-METHOXY-4-(3-METHYLBUTOXY)BENZOIC ACID

  • Product code: SSC-184485
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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 749920-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

749920-21-6 / 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoic acid

Standard CAS: 749920-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
749920-21-6
Multi CAS
No
Molecular Formula
C13H17CLO4
Molecular Weight
272.720000
Exact Mass
272.081537
InChI
InChI=1S/C13H17ClO4/c1-8(2)4-5-18-12-10(14)6-9(13(15)16)7-11(12)17-3/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKey
ZCRSVQBSDNJUGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.91
TPSA
55.76

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly 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)
-1.92

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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