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CAS 57684-27-2 N-Benzyl-N-Methyl-1H-benzotriazole-1-MethanaMine molecular structure lightbox
CAS RN: 57684-27-2

N-Benzyl-N-Methyl-1H-benzotriazole-1-MethanaMine

  • Product code: SSC-165862
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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: 5g
  • 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 57684-27-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

57684-27-2 / N-(benzotriazol-1-ylmethyl)-N-methyl-1-phenylmethanamine

Standard CAS: 57684-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57684-27-2
Multi CAS
No
Molecular Formula
C15H16N4
Molecular Weight
252.310000
Exact Mass
252.137497
InChI
InChI=1S/C15H16N4/c1-18(11-13-7-3-2-4-8-13)12-19-15-10-6-5-9-14(15)16-17-19/h2-10H,11-12H2,1H3
InChIKey
HUVTWWKKTQIJRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
75.44
TPSA
33.95

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.8
Consensus LogP
2.51
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.47

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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