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CAS 1083196-33-1 6-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid Methyl ester molecular structure lightbox
CAS RN: 1083196-33-1

6-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid Methyl ester

  • Product code: SSC-009688
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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 1083196-33-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1083196-33-1 / methyl 6-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

Methyl 6-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate | 6-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid methyl ester | MFCD11977217

Standard CAS: 1083196-33-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1083196-33-1
Multi CAS
No
Molecular Formula
C9H7ClN2O2
Molecular Weight
210.620000
Exact Mass
210.019605
SMILES
COC(=O)C1=CC2=C(N1)C=C(C=N2)Cl
InChI
InChI=1S/C9H7ClN2O2/c1-14-9(13)8-3-6-7(12-8)2-5(10)4-11-6/h2-4,12H,1H3
InChIKey
KJDJURGGHBNVMM-UHFFFAOYSA-N
Synonyms
Methyl 6-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate 6-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid methyl ester MFCD11977217 Methyl 6-chloro-4-azaindole-2-carboxylate Methyl 6-chloro-1H-pyrrolo-[3,2-b]pyridine-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.44
TPSA
54.98

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

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

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