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CAS 5861-31-4 rel-(1R*,2R*)-2-Phenylcyclopropane-1-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 5861-31-4

rel-(1R*,2R*)-2-Phenylcyclopropane-1-carboxylic acid methyl ester

  • Product code: SSC-166896
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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 5861-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

5861-31-4 / methyl 2-phenylcyclopropane-1-carboxylate

Standard CAS: 5861-31-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5861-31-4
Multi CAS
Yes
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-13-11(12)10-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
InChIKey
BQRFZWGTJXCXSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.31
TPSA
26.3

LogP / Solubility

WLOGP
1.96
MLOGP
1.72
XLogP3
2
Consensus LogP
1.89
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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