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CAS 1003310-07-3 2-(1-Benzyl-1H-1,2,3-triazol-4-yl)acetic acid molecular structure lightbox
CAS RN: 1003310-07-3

2-(1-Benzyl-1H-1,2,3-triazol-4-yl)acetic acid

  • Product code: SSC-000840
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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 1003310-07-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1003310-07-3 / 2-(1-benzyltriazol-4-yl)acetic acid

2-(1-benzyl-1H-1,2,3-triazol-4-yl)acetic acid | RefChem:450851 | 997-401-4

Standard CAS: 1003310-07-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1003310-07-3
Multi CAS
No
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
SMILES
C1=CC=C(C=C1)CN2C=C(N=N2)CC(=O)O
InChI
InChI=1S/C11H11N3O2/c15-11(16)6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
InChIKey
QVAZRSGRAKKDQJ-UHFFFAOYSA-N
Synonyms
2-(1-benzyl-1H-1,2,3-triazol-4-yl)acetic acid RefChem:450851 997-401-4 (1-Benzyl-1H-1,2,3-triazol-4-yl)acetic acid 2-(1-benzyltriazol-4-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.91
TPSA
68.01

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
0.8
Consensus LogP
0.86
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): 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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