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CAS 1020056-72-7 4-CHLORO-5-METHOXY-1H-PYRROLO[2,3-B]PYRIDINE molecular structure lightbox
CAS RN: 1020056-72-7

4-CHLORO-5-METHOXY-1H-PYRROLO[2,3-B]PYRIDINE

  • Product code: SSC-003228
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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 1020056-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1020056-72-7 / 4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridine

4-Chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridine | DTXSID10649808 | 4-Chloro-5-Methoxy-1H-Pyrrolo(2,3-B)Pyridine

Standard CAS: 1020056-72-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020056-72-7
Multi CAS
Yes
Molecular Formula
C8H7ClN2O
Molecular Weight
182.610000
Exact Mass
182.024691
SMILES
COC1=CN=C2C(=C1Cl)C=CN2
InChI
InChI=1S/C8H7ClN2O/c1-12-6-4-11-8-5(7(6)9)2-3-10-8/h2-4H,1H3,(H,10,11)
InChIKey
VAHOYWJOMYELTR-UHFFFAOYSA-N
Synonyms
4-Chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridine DTXSID10649808 4-Chloro-5-Methoxy-1H-Pyrrolo(2,3-B)Pyridine RefChem:521469 DTXCID90600558

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.66
TPSA
37.91

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
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
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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