CAS RN: 19503-22-1
1H-Benzotriazole-1-carboxamidine Hydrochloride
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS19503-22-1
- Purity/Analytical Methods: >99.0%
19503-22-1 / benzotriazole-1-carboximidamide;hydrochloride
Basic Information
CAS
19503-22-1
Multi CAS
No
Molecular Formula
C7H8ClN5
Molecular Weight
197.620000
Exact Mass
197.046823
SMILES
C1=CC=C2C(=C1)N=NN2C(=N)N.Cl
InChI
InChI=1S/C7H7N5.ClH/c8-7(9)12-6-4-2-1-3-5(6)10-11-12;/h1-4H,(H3,8,9);1H
InChIKey
OHOQRFDQABFISW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.09
TPSA
80.58
LogP / Solubility
WLOGP
0.59
MLOGP
0.52
XLogP3
0.59
Consensus LogP
0.57
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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