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CAS 115185-79-0 2-Pyridinecarboxylicacid,1,6-dihydro-5-methyl-6-oxo-(9CI) molecular structure lightbox
CAS RN: 115185-79-0

2-Pyridinecarboxylicacid,1,6-dihydro-5-methyl-6-oxo-(9CI)

  • Product code: SSC-014869
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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 115185-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

115185-79-0 / 5-methyl-6-oxo-1H-pyridine-2-carboxylic acid

5-Methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid | 6-Hydroxy-5-methylpicolinic acid | 5-METHYL-6-OXO-1H-PYRIDINE-2-CARBOXYLIC ACID

Standard CAS: 115185-79-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115185-79-0
Multi CAS
Yes
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
SMILES
CC1=CC=C(NC1=O)C(=O)O
InChI
InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)8-6(4)9/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
NYYNYEHQYYKGFO-UHFFFAOYSA-N
Synonyms
5-Methyl-6-oxo-1,6-dihydropyridine-2-carboxylic acid 6-Hydroxy-5-methylpicolinic acid 5-METHYL-6-OXO-1H-PYRIDINE-2-CARBOXYLIC ACID MFCD13174826 2-Pyridinecarboxylicacid,1,6-dihydro-5-methyl-6-oxo-(9CI)

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.76
TPSA
70.16

LogP / Solubility

WLOGP
0.38
MLOGP
0.33
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.38

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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