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CAS 1130-21-8 cyclohexanecarboxylic acid, 1-cyano-, ethyl ester molecular structure lightbox
CAS RN: 1130-21-8

cyclohexanecarboxylic acid, 1-cyano-, ethyl ester

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251026 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250302 1g In stock Shanghai, Wuhan Inquiry
Batchno.20260629 250mg In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20260614 5g In stock Tianjin Inquiry
  • Product code: SSC-013237
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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: ＞97%
  • 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 1130-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1130-21-8 / ethyl 1-cyanocyclohexane-1-carboxylate

Ethyl 1-cyanocyclohexane-1-carboxylate | RefChem:593313 | 840-796-4

Standard CAS: 1130-21-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1130-21-8
Multi CAS
No
Molecular Formula
C10H15NO2
Molecular Weight
181.230000
Exact Mass
181.110279
SMILES
CCOC(=O)C1(CCCCC1)C#N
InChI
InChI=1S/C10H15NO2/c1-2-13-9(12)10(8-11)6-4-3-5-7-10/h2-7H2,1H3
InChIKey
ZCBMUZAFIHZTSW-UHFFFAOYSA-N
Synonyms
Ethyl 1-cyanocyclohexane-1-carboxylate RefChem:593313 840-796-4 Ethyl 1-cyanocyclohexanecarboxylate 1-cyano-cyclohexanecarboxylic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.76
TPSA
50.09

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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