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CAS 117693-90-0 methyl 5-(bromomethyl)-1-phenyl-1,2,3-triazole-4-carboxylate molecular structure lightbox
CAS RN: 117693-90-0

methyl 5-(bromomethyl)-1-phenyl-1,2,3-triazole-4-carboxylate

  • Product code: SSC-017535
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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 117693-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

117693-90-0 / methyl 5-(bromomethyl)-1-phenyltriazole-4-carboxylate

methyl 5-(bromomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate | MFCD00100190 | methyl 5-(bromomethyl)-1-phenyltriazole-4-carboxylate

Standard CAS: 117693-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117693-90-0
Multi CAS
No
Molecular Formula
C11H10BrN3O2
Molecular Weight
296.120000
Exact Mass
294.995640
SMILES
COC(=O)C1=C(N(N=N1)C2=CC=CC=C2)CBr
InChI
InChI=1S/C11H10BrN3O2/c1-17-11(16)10-9(7-12)15(14-13-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
VNJRBOXRQLZOKG-UHFFFAOYSA-N
Synonyms
methyl 5-(bromomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate MFCD00100190 methyl 5-(bromomethyl)-1-phenyltriazole-4-carboxylate 1H-1,2,3-triazole-4-carboxylic acid, 5-(bromomethyl)-1-phenyl-, methyl ester ALBB-026928

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
65.33
TPSA
57.01

LogP / Solubility

WLOGP
1.95
MLOGP
1.73
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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