CAS RN: 1403767-11-2
1H-Indazole-3-carboxylic acid, 5-broMo-4-nitro-, Methyl ester
- Product code: SSC-050968
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 | Beijing | Inquiry |
1403767-11-2 / methyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
Basic Information
CAS
1403767-11-2
Multi CAS
No
Molecular Formula
C9H6BrN3O4
Molecular Weight
300.070000
Exact Mass
298.954170
SMILES
COC(=O)C1=NNC2=C1C(=C(C=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H6BrN3O4/c1-17-9(14)7-6-5(11-12-7)3-2-4(10)8(6)13(15)16/h2-3H,1H3,(H,11,12)
InChIKey
KUBCOLKUCDHPLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.79
TPSA
98.12
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
2.3
Consensus LogP
2.04
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1403767-13-4 tert-Butyl N-[(1-aMinocyclobutyl)Methyl]carbaMate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
tert-Butyl N-[(1-aMinocyclobutyl)Methyl]carbaMate
- CAS RN: 1403767-13-4
- Product Code: SSC-050969
-
trans-(3-Amino-cyclopentylmethyl)-carbamic acid tert-butyl ester
- CAS RN: 1403767-14-5
- Product Code: SSC-050970
-
1-(Boc-aminomethyl)-3-fluorocyclobutanecarboxylic acid isopropyl ester
- CAS RN: 1403767-16-7
- Product Code: SSC-050971
-
-
Piperidine, 4-(3-fluoro-1-azetidinyl)-, hydrochloride (1:2)
- CAS RN: 1403767-21-4
- Product Code: starshine_CAS1403767-21-4
- Purity/Analytical method: >99.0%
-
6-Amino-3-aza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester
- CAS RN: 1403767-24-7
- Product Code: SSC-050973
![CAS 1403767-13-4 tert-Butyl N-[(1-aMinocyclobutyl)Methyl]carbaMate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403767-13-4(2).gif)
.gif)
.gif)
![CAS 1403767-24-7 6-Amino-3-aza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403767-24-7(2).gif)