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CAS 1168102-35-9 methyl 3-chloro-2-cyano-pyridine-4-carboxylate molecular structure lightbox
CAS RN: 1168102-35-9

methyl 3-chloro-2-cyano-pyridine-4-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 100mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: SSC-016711
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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 1168102-35-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1168102-35-9 / methyl 3-chloro-2-cyanopyridine-4-carboxylate

methyl 3-chloro-2-cyano-pyridine-4-carboxylate | 3-Chloro-2-cyanoisonicotinic acid methyl ester | MFCD20482789

Standard CAS: 1168102-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1168102-35-9
Multi CAS
No
Molecular Formula
C8H5ClN2O2
Molecular Weight
196.590000
Exact Mass
196.003955
SMILES
COC(=O)C1=C(C(=NC=C1)C#N)Cl
InChI
InChI=1S/C8H5ClN2O2/c1-13-8(12)5-2-3-11-6(4-10)7(5)9/h2-3H,1H3
InChIKey
MGZDOMRTMXPJMU-UHFFFAOYSA-N
Synonyms
methyl 3-chloro-2-cyano-pyridine-4-carboxylate 3-Chloro-2-cyanoisonicotinic acid methyl ester MFCD20482789 methyl 3-chloro-2-cyanopyridine-4-carboxylate SCHEMBL1972332

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
45.3
TPSA
62.98

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-2.93

Drug-likeness / Medicinal Chemistry

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

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