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CAS 1186614-21-0 3-Methoxy-5-nitro-1h-pyrazolo[3,4-b]pyridine molecular structure lightbox
CAS RN: 1186614-21-0

3-Methoxy-5-nitro-1h-pyrazolo[3,4-b]pyridine

  • Product code: SSC-018551
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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 1186614-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1186614-21-0 / 3-methoxy-5-nitro-1H-pyrazolo[5,4-b]pyridine

3-METHOXY-5-NITRO-1H-PYRAZOLO[3,4-B]PYRIDINE | MFCD20925750 | SCHEMBL1495298

Standard CAS: 1186614-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186614-21-0
Multi CAS
No
Molecular Formula
C7H6N4O3
Molecular Weight
194.150000
Exact Mass
194.043990
SMILES
COC1=NNC2=C1C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O3/c1-14-7-5-2-4(11(12)13)3-8-6(5)9-10-7/h2-3H,1H3,(H,8,9,10)
InChIKey
QKCRVRSYXLBOET-UHFFFAOYSA-N
Synonyms
3-METHOXY-5-NITRO-1H-PYRAZOLO[3,4-B]PYRIDINE MFCD20925750 SCHEMBL1495298 DTXSID30736325 QKCRVRSYXLBOET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.1
TPSA
93.94

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
1
Consensus LogP
0.88
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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