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CAS 1204475-73-9 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-Methyl- molecular structure lightbox
CAS RN: 1204475-73-9

1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-Methyl-

  • Product code: SSC-021437
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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: ≥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 1204475-73-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1204475-73-9 / 3-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

3-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid | 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-methyl- | MFCD15528989

Standard CAS: 1204475-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204475-73-9
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
CC1=C(NC2=C1C=CC=N2)C(=O)O
InChI
InChI=1S/C9H8N2O2/c1-5-6-3-2-4-10-8(6)11-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
NKNGCIHADLXOBA-UHFFFAOYSA-N
Synonyms
3-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 3-methyl- MFCD15528989 3-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid NKNGCIHADLXOBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.79
TPSA
65.98

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

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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