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CAS 1040723-98-5 Methyl 3-Chloro-4-(cyclopropylmethoxy)benzoate molecular structure lightbox
CAS RN: 1040723-98-5

Methyl 3-Chloro-4-(cyclopropylmethoxy)benzoate

  • Product code: SSC-005839
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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: ≥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 1040723-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1040723-98-5 / methyl 3-chloro-4-(cyclopropylmethoxy)benzoate

methyl 3-chloro-4-(cyclopropylmethoxy)benzoate | MFCD29923998 | methyl3-chloro-4-(cyclopropylmethoxy)benzoate

Standard CAS: 1040723-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1040723-98-5
Multi CAS
No
Molecular Formula
C12H13ClO3
Molecular Weight
240.680000
Exact Mass
240.055322
SMILES
COC(=O)C1=CC(=C(C=C1)OCC2CC2)Cl
InChI
InChI=1S/C12H13ClO3/c1-15-12(14)9-4-5-11(10(13)6-9)16-7-8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKey
APEPJDVCAWLUBI-UHFFFAOYSA-N
Synonyms
methyl 3-chloro-4-(cyclopropylmethoxy)benzoate MFCD29923998 methyl3-chloro-4-(cyclopropylmethoxy)benzoate SCHEMBL1391337 3-Chloro-4-cyclopropylmethoxy-benzoic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
61.01
TPSA
35.53

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.12

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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