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CAS 1015609-11-6 METHYL1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXYLATE molecular structure lightbox
CAS RN: 1015609-11-6

METHYL1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXYLATE

  • Product code: SSC-002379
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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, 5g
  • 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 1015609-11-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1015609-11-6 / methyl 1H-pyrrolo[3,2-b]pyridine-6-carboxylate

Methyl 1H-pyrrolo[3,2-b]pyridine-6-carboxylate | DTXSID20470367 | Methyl 1H-pyrrolo(3,2-b)pyridine-6-carboxylate

Standard CAS: 1015609-11-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1015609-11-6
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
COC(=O)C1=CC2=C(C=CN2)N=C1
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)6-4-8-7(11-5-6)2-3-10-8/h2-5,10H,1H3
InChIKey
JZFTWMGTLMPFEL-UHFFFAOYSA-N
Synonyms
Methyl 1H-pyrrolo[3,2-b]pyridine-6-carboxylate DTXSID20470367 Methyl 1H-pyrrolo(3,2-b)pyridine-6-carboxylate RefChem:353504 DTXCID50421185

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.43
TPSA
54.98

LogP / Solubility

WLOGP
1.35
MLOGP
1.18
XLogP3
0.9
Consensus LogP
1.14
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-2.84

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 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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