Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
449756-94-9 / [2-(tetrazol-1-yl)phenyl]methanamine
Basic Information
CAS
449756-94-9
Multi CAS
No
Molecular Formula
C8H9N5
Molecular Weight
175.190000
Exact Mass
175.085795
InChI
InChI=1S/C8H9N5/c9-5-7-3-1-2-4-8(7)13-6-10-11-12-13/h1-4,6H,5,9H2
InChIKey
KAPGCSIVXSTJOS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.05
TPSA
69.62
LogP / Solubility
WLOGP
0.12
MLOGP
0.1
XLogP3
0.1
Consensus LogP
0.11
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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