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CAS 1211531-94-0 6-Methoxy-5-Methyl-nicotinic acid molecular structure lightbox
CAS RN: 1211531-94-0

6-Methoxy-5-Methyl-nicotinic acid

  • Product code: SSC-022655
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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: 0.1g
  • 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 1211531-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Beijing Inquiry

1211531-94-0 / 6-methoxy-5-methylpyridine-3-carboxylic acid

6-methoxy-5-methylnicotinic acid | 6-Methoxy-5-Methyl-nicotinic acid | 6-METHOXY-5-METHYLPYRIDINE-3-CARBOXYLIC ACID

Standard CAS: 1211531-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211531-94-0
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
CC1=CC(=CN=C1OC)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-5-3-6(8(10)11)4-9-7(5)12-2/h3-4H,1-2H3,(H,10,11)
InChIKey
XJXUPIMYYIFYBX-UHFFFAOYSA-N
Synonyms
6-methoxy-5-methylnicotinic acid 6-Methoxy-5-Methyl-nicotinic acid 6-METHOXY-5-METHYLPYRIDINE-3-CARBOXYLIC ACID MFCD16295277 SCHEMBL3430654

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.49
TPSA
59.42

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
1
Consensus LogP
1.02
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-2.96

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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