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CAS 2227783-40-4 trans-2-(2,4-dimethylphenyl)cyclopropane-1-carboxylic acid molecular structure lightbox
CAS RN: 2227783-40-4

trans-2-(2,4-dimethylphenyl)cyclopropane-1-carboxylic acid

  • Product code: SSC-107679
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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 2227783-40-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2227783-40-4 / trans-(1R,2R)-2-(2,4-dimethylphenyl)cyclopropane-1-carboxylic acid

Standard CAS: 2227783-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2227783-40-4
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
CC1=CC(=C(C=C1)[C@@H]2C[C@H]2C(=O)O)C
InChI
InChI=1S/C12H14O2/c1-7-3-4-9(8(2)5-7)10-6-11(10)12(13)14/h3-5,10-11H,6H2,1-2H3,(H,13,14)/t10-,11+/m0/s1
InChIKey
BDCAWIWSTIEPCK-WDEREUQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.4
TPSA
37.3

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.11

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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