CAS RN: 1141475-84-4
2-(1H-tetrazol-5-yl)ethanaMine dihydrochloride
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- Product code: starshine_CAS1141475-84-4
- Purity/Analytical Methods: >99.0%
1141475-84-4 / 2-(2H-tetrazol-5-yl)ethanamine;dihydrochloride
2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-amine dihydrochloride | 2-(2H-tetrazol-5-yl)ethanamine;dihydrochloride | SCHEMBL9928911
Basic Information
CAS
1141475-84-4
Multi CAS
No
Molecular Formula
C3H9Cl2N5
Molecular Weight
186.040000
Exact Mass
185.023501
SMILES
C(CN)C1=NNN=N1.Cl.Cl
InChI
InChI=1S/C3H7N5.2ClH/c4-2-1-3-5-7-8-6-3;;/h1-2,4H2,(H,5,6,7,8);2*1H
InChIKey
JFPMTTIUEICYHN-UHFFFAOYSA-N
Synonyms
2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-amine dihydrochloride
2-(2H-tetrazol-5-yl)ethanamine;dihydrochloride
SCHEMBL9928911
AKOS026744220
EN300-70355
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.43
TPSA
80.48
LogP / Solubility
WLOGP
-0.46
MLOGP
-0.4
XLogP3
-0.46
Consensus LogP
-0.44
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.18
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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