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CAS 1802978-47-7 Methyltetrazine-propylamine HCl salt molecular structure lightbox
CAS RN: 1802978-47-7

Methyltetrazine-propylamine HCl salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1802978-47-7
  • Purity/Analytical Methods: >99.0%
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1802978-47-7 / 3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]propan-1-amine

Standard CAS: 1802978-47-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802978-47-7
Multi CAS
No
Molecular Formula
C12H15N5O
Molecular Weight
245.280000
Exact Mass
245.127660
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCCN
InChI
InChI=1S/C12H15N5O/c1-9-14-16-12(17-15-9)10-3-5-11(6-4-10)18-8-2-7-13/h3-6H,2,7-8,13H2,1H3
InChIKey
GDNRZRYXVIJHCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
66.96
TPSA
86.81

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.1
Consensus LogP
0.64
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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