CAS RN: 1199256-13-7
3-Methoxy-1H-indazole-5-carboxaldehyde
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250619 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1199256-13-7
- Purity/Analytical Methods: >99.0%
1199256-13-7 / 3-methoxy-1H-indazole-5-carbaldehyde
3-METHOXY-1H-INDAZOLE-5-CARBOXALDEHYDE | 3-methoxy-1H-indazole-5-carbaldehyde | 3-Methoxy-2H-indazole-5-carbaldehyde
Basic Information
CAS
1199256-13-7
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
COC1=NNC2=C1C=C(C=C2)C=O
InChI
InChI=1S/C9H8N2O2/c1-13-9-7-4-6(5-12)2-3-8(7)10-11-9/h2-5H,1H3,(H,10,11)
InChIKey
KYEREGLCUUNJCE-UHFFFAOYSA-N
Synonyms
3-METHOXY-1H-INDAZOLE-5-CARBOXALDEHYDE
3-methoxy-1H-indazole-5-carbaldehyde
3-Methoxy-2H-indazole-5-carbaldehyde
SCHEMBL1078426
KYEREGLCUUNJCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.03
TPSA
54.98
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
1.3
Consensus LogP
1.3
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.81
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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