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CAS 1092689-33-2 (4-(1,2,4,5-tetrazin-3-yl)phenyl)methanamine HCL molecular structure lightbox
CAS RN: 1092689-33-2

(4-(1,2,4,5-tetrazin-3-yl)phenyl)methanamine HCL

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  • Product code: starshine_CAS1092689-33-2
  • Purity/Analytical Methods: >99.0%
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1092689-33-2 / [4-(1,2,4,5-tetrazin-3-yl)phenyl]methanamine

Tetrazine-Amine | (4-(1,2,4,5-TETRAZIN-3-YL)PHENYL)METHANAMINE | Tetrazine Amine

Standard CAS: 1092689-33-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092689-33-2
Multi CAS
Yes
Molecular Formula
C9H9N5
Molecular Weight
187.200000
Exact Mass
187.085795
SMILES
C1=CC(=CC=C1CN)C2=NN=CN=N2
InChI
InChI=1S/C9H9N5/c10-5-7-1-3-8(4-2-7)9-13-11-6-12-14-9/h1-4,6H,5,10H2
InChIKey
JGCOJRPYFRRONJ-UHFFFAOYSA-N
Synonyms
Tetrazine-Amine (4-(1,2,4,5-TETRAZIN-3-YL)PHENYL)METHANAMINE Tetrazine Amine [4-(1,2,4,5-tetrazin-3-yl)phenyl]methanamine (4-(1,2,4,5-tetrazin-3-yl)phenyl)methanamine HCL

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.95
TPSA
77.58

LogP / Solubility

WLOGP
0.39
MLOGP
0.34
XLogP3
-0.9
Consensus LogP
-0.06
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.58

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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