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CAS 856165-89-4 3-chloro-4-(cyclopropylmethoxy)Benzoic acid molecular structure lightbox
CAS RN: 856165-89-4

3-chloro-4-(cyclopropylmethoxy)Benzoic acid

  • Product code: SSC-194087
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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: 0.1g, 0.25g, 1g, 5g
  • 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 856165-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

856165-89-4 / 3-chloro-4-(cyclopropylmethoxy)benzoic acid

Standard CAS: 856165-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
856165-89-4
Multi CAS
No
Molecular Formula
C11H11CLO3
Molecular Weight
226.650000
Exact Mass
226.039672
InChI
InChI=1S/C11H11ClO3/c12-9-5-8(11(13)14)3-4-10(9)15-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,13,14)
InChIKey
BLMUANMNUNBEJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.63
TPSA
46.53

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3
Consensus LogP
2.77
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.1

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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