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CAS 202212-68-8 (1S,2R)-rel-2-[(tert-butoxy)carbonyl]cyclopropane-1-carboxylic acid molecular structure lightbox
CAS RN: 202212-68-8

(1S,2R)-rel-2-[(tert-butoxy)carbonyl]cyclopropane-1-carboxylic acid

  • Product code: SSC-095283
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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 202212-68-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

202212-68-8 / cis-(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

Standard CAS: 202212-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202212-68-8
Multi CAS
No
Molecular Formula
C9H14O4
Molecular Weight
186.200000
Exact Mass
186.089209
SMILES
CC(C)(C)OC(=O)[C@@H]1C[C@@H]1C(=O)O
InChI
InChI=1S/C9H14O4/c1-9(2,3)13-8(12)6-4-5(6)7(10)11/h5-6H,4H2,1-3H3,(H,10,11)/t5-,6+/m0/s1
InChIKey
IQIADELBDBDDAW-NTSWFWBYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.08
TPSA
63.6

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
0.7
Consensus LogP
0.89
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.11

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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