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CAS 1203662-37-6 4-BroMo-1H-indazol-5-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1203662-37-6

4-BroMo-1H-indazol-5-carboxylic acid tert-butyl ester

  • Product code: SSC-021252
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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 1203662-37-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1203662-37-6 / tert-butyl 4-bromo-1H-indazole-5-carboxylate

tert-Butyl 4-bromo-1H-indazole-5-carboxylate | MFCD22572308 | 4-bromo-1H-indazol-5-carboxylic acid tert-butyl ester

Standard CAS: 1203662-37-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203662-37-6
Multi CAS
No
Molecular Formula
C12H13BrN2O2
Molecular Weight
297.150000
Exact Mass
296.016040
SMILES
CC(C)(C)OC(=O)C1=C(C2=C(C=C1)NN=C2)Br
InChI
InChI=1S/C12H13BrN2O2/c1-12(2,3)17-11(16)7-4-5-9-8(10(7)13)6-14-15-9/h4-6H,1-3H3,(H,14,15)
InChIKey
MCYAACAGIQVDMR-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-bromo-1H-indazole-5-carboxylate MFCD22572308 4-bromo-1H-indazol-5-carboxylic acid tert-butyl ester 4-Bromo-1H-indazole-5-carboxylic acid tert-butyl ester 5-Boc-4-bromo-1H-indazole

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.96
TPSA
54.98

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly 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)
-2.2

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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