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CAS 1004451-94-8 4-BROMO-1-(3-METHYL-BENZYL)-1H-PYRAZOL-3-YLAMINE molecular structure lightbox
CAS RN: 1004451-94-8

4-BROMO-1-(3-METHYL-BENZYL)-1H-PYRAZOL-3-YLAMINE

  • Product code: SSC-001021
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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: 0.25g
  • 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 1004451-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

1004451-94-8 / 4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-amine

4-bromo-1-(3-methylbenzyl)-1H-pyrazol-3-amine | 4-Bromo-1-[(3-methylphenyl)methyl]-1h-pyrazol-3-amine | 4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-amine

Standard CAS: 1004451-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1004451-94-8
Multi CAS
No
Molecular Formula
C11H12BrN3
Molecular Weight
266.140000
Exact Mass
265.021460
SMILES
CC1=CC(=CC=C1)CN2C=C(C(=N2)N)Br
InChI
InChI=1S/C11H12BrN3/c1-8-3-2-4-9(5-8)6-15-7-10(12)11(13)14-15/h2-5,7H,6H2,1H3,(H2,13,14)
InChIKey
BORUZMIUFOFHOW-UHFFFAOYSA-N
Synonyms
4-bromo-1-(3-methylbenzyl)-1H-pyrazol-3-amine 4-Bromo-1-[(3-methylphenyl)methyl]-1h-pyrazol-3-amine 4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-amine MFCD02254034 4-bromo-1-[(3-methylphenyl)methyl]pyrazole-3-ylamine

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.62
TPSA
43.84

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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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