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CAS 111138-44-4 TRANS-2-CARBOMETHOXYCYCLOPENTANE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 111138-44-4

TRANS-2-CARBOMETHOXYCYCLOPENTANE-1-CARBOXYLIC ACID

  • Product code: SSC-011999
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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 111138-44-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

111138-44-4 / trans-(1R,2R)-2-methoxycarbonylcyclopentane-1-carboxylic acid

(1S,2S)-2-methoxycarbonylcyclopentanecarboxylic acid | (1S,2S)-2-(METHOXYCARBONYL)CYCLOPENTANE-1-CARBOXYLIC ACID | SCHEMBL596152

Standard CAS: 111138-44-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111138-44-4
Multi CAS
Yes
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
COC(=O)[C@@H]1CCC[C@H]1C(=O)O
InChI
InChI=1S/C8H12O4/c1-12-8(11)6-4-2-3-5(6)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1
InChIKey
KYGFHAUBFNTXFK-PHDIDXHHSA-N
Synonyms
(1S,2S)-2-methoxycarbonylcyclopentanecarboxylic acid (1S,2S)-2-(METHOXYCARBONYL)CYCLOPENTANE-1-CARBOXYLIC ACID SCHEMBL596152 MFCD19237399 4-(tert-butoxy)-2-methylbenzonitrile

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.48
TPSA
63.6

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
0.6
Consensus LogP
0.61
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.3

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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