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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
150007-16-2 / tert-butyl N-[3-(2H-tetrazol-5-yl)phenyl]carbamate
Basic Information
CAS
150007-16-2
Multi CAS
No
Molecular Formula
C12H15N5O2
Molecular Weight
261.280000
Exact Mass
261.122575
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)C2=NNN=N2
InChI
InChI=1S/C12H15N5O2/c1-12(2,3)19-11(18)13-9-6-4-5-8(7-9)10-14-16-17-15-10/h4-7H,1-3H3,(H,13,18)(H,14,15,16,17)
InChIKey
IEFVBCYIYGXQQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.47
TPSA
92.79
LogP / Solubility
WLOGP
2.21
MLOGP
1.96
XLogP3
1.7
Consensus LogP
1.96
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
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
Yes
Synthetic Accessibility
1.5
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