CAS RN: 1058740-77-4
1-Methyl-6-nitro-1H-indazole-3-carboxylic acid
- Product code: SSC-007541
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1058740-77-4 / 1-methyl-6-nitroindazole-3-carboxylic acid
1-METHYL-6-NITRO-1H-INDAZOLE-3-CARBOXYLIC ACID | MFCD21642034 | 1-methyl-6-nitroindazole-3-carboxylic acid
Basic Information
CAS
1058740-77-4
Multi CAS
No
Molecular Formula
C9H7N3O4
Molecular Weight
221.170000
Exact Mass
221.043656
SMILES
CN1C2=C(C=CC(=C2)[N+](=O)[O-])C(=N1)C(=O)O
InChI
InChI=1S/C9H7N3O4/c1-11-7-4-5(12(15)16)2-3-6(7)8(10-11)9(13)14/h2-4H,1H3,(H,13,14)
InChIKey
FHZBBQZHAMFAMH-UHFFFAOYSA-N
Synonyms
1-METHYL-6-NITRO-1H-INDAZOLE-3-CARBOXYLIC ACID
MFCD21642034
1-methyl-6-nitroindazole-3-carboxylic acid
1-methyl-6-nitro-indazole-3-carboxylic acid
SCHEMBL2851292
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.33
TPSA
98.26
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
1.3
Consensus LogP
1.17
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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