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CAS 1190322-47-4 Methyl 4-BroMo-1H-indazol… molecular structure lightbox
CAS RN: 1190322-47-4

Methyl 4-BroMo-1H-indazol…

  • Product code: SSC-019457
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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: ＞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 1190322-47-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1190322-47-4 / methyl 4-bromo-1H-indazole-3-carboxylate

METHYL 4-BROMO-1H-INDAZOLE-3-CARBOXYLATE | MFCD12963528 | 1H-Indazole-3-carboxylic acid, 4-bromo-, methyl ester

Standard CAS: 1190322-47-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190322-47-4
Multi CAS
No
Molecular Formula
C9H7BrN2O2
Molecular Weight
255.070000
Exact Mass
253.969090
SMILES
COC(=O)C1=NNC2=C1C(=CC=C2)Br
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)8-7-5(10)3-2-4-6(7)11-12-8/h2-4H,1H3,(H,11,12)
InChIKey
WSCGICNGQITPRB-UHFFFAOYSA-N
Synonyms
METHYL 4-BROMO-1H-INDAZOLE-3-CARBOXYLATE MFCD12963528 1H-Indazole-3-carboxylic acid, 4-bromo-, methyl ester 4-bromo-1H-indazole-3-carboxylic acid methyl ester Methyl4-bromo-1H-indazole-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.13
TPSA
54.98

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

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

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