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CAS 112110-16-4 5-Methylpyridine-2,3-dicarboxylic acid dimethyl ester molecular structure lightbox
CAS RN: 112110-16-4

5-Methylpyridine-2,3-dicarboxylic acid dimethyl ester

  • Product code: SSC-012608
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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: 25g
  • 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 112110-16-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

112110-16-4 / dimethyl 5-methylpyridine-2,3-dicarboxylate

Dimethyl 5-methylpyridine-2,3-dicarboxylate | 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester | DTXSID10888856

Standard CAS: 112110-16-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
112110-16-4
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
CC1=CC(=C(N=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C10H11NO4/c1-6-4-7(9(12)14-2)8(11-5-6)10(13)15-3/h4-5H,1-3H3
InChIKey
MKOJTLPEGLTEFM-UHFFFAOYSA-N
Synonyms
Dimethyl 5-methylpyridine-2,3-dicarboxylate 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester DTXSID10888856 RefChem:442628 DTXCID501028127

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
51.65
TPSA
65.49

LogP / Solubility

WLOGP
0.96
MLOGP
0.85
XLogP3
1.3
Consensus LogP
1.04
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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