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CAS 1000340-73-7 6-BROMO-7-METHYL-3-FORMYL (1H)INDAZOLE molecular structure lightbox
CAS RN: 1000340-73-7

6-BROMO-7-METHYL-3-FORMYL (1H)INDAZOLE

  • Product code: SSC-000117
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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: ≥95%
  • 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 1000340-73-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1000340-73-7 / 6-bromo-7-methyl-2H-indazole-3-carbaldehyde

6-Bromo-7-methyl-1H-indazole-3-carbaldehyde | 1000340-73-7 | RefChem:541144

Standard CAS: 1000340-73-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000340-73-7
Multi CAS
No
Molecular Formula
C9H7BrN2O
Molecular Weight
239.070000
Exact Mass
237.974180
SMILES
CC1=C(C=CC2=C(NN=C12)C=O)Br
InChI
InChI=1S/C9H7BrN2O/c1-5-7(10)3-2-6-8(4-13)11-12-9(5)6/h2-4H,1H3,(H,11,12)
InChIKey
IBWRVJFENOQITQ-UHFFFAOYSA-N
Synonyms
6-Bromo-7-methyl-1H-indazole-3-carbaldehyde 1000340-73-7 RefChem:541144 816-923-4 6-Bromo-7-methyl-3-formyl (1H)indazole

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.92
TPSA
45.75

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-2.44

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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