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CAS 1000018-06-3 5-Bromo-1-methyl-1H-indazol-3-ylamine molecular structure lightbox
CAS RN: 1000018-06-3

5-Bromo-1-methyl-1H-indazol-3-ylamine

  • Product code: SSC-000044
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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 1000018-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1000018-06-3 / 5-bromo-1-methylindazol-3-amine

1000018-06-3 | 5-Bromo-1-methyl-1H-indazol-3-amine | DTXSID50649968

Standard CAS: 1000018-06-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000018-06-3
Multi CAS
No
Molecular Formula
C8H8BrN3
Molecular Weight
226.070000
Exact Mass
224.990160
SMILES
CN1C2=C(C=C(C=C2)Br)C(=N1)N
InChI
InChI=1S/C8H8BrN3/c1-12-7-3-2-5(9)4-6(7)8(10)11-12/h2-4H,1H3,(H2,10,11)
InChIKey
BKBSBRJIGMVBFM-UHFFFAOYSA-N
Synonyms
1000018-06-3 5-Bromo-1-methyl-1H-indazol-3-amine DTXSID50649968 RefChem:532815 DTXCID70600718

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.83
TPSA
43.84

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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