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CAS 132606-01-0 1,2,4-Triazolo[4,3-a]pyrazine-3-carboxylic acid, 5,6,7,8-tetrahydro-, Methyl ester molecular structure lightbox
CAS RN: 132606-01-0

1,2,4-Triazolo[4,3-a]pyrazine-3-carboxylic acid, 5,6,7,8-tetrahydro-, Methyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250508 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS132606-01-0
  • Purity/Analytical Methods: >99.0%
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132606-01-0 / (2R)-4-methyl-2-(phenylmethoxycarbonylaminomethyl)pentanoic acid

Standard CAS: 132606-01-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132606-01-0
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)C[C@H](CNC(=O)OCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C15H21NO4/c1-11(2)8-13(14(17)18)9-16-15(19)20-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,19)(H,17,18)/t13-/m1/s1
InChIKey
YAZAEQMKZMDWPI-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.21
TPSA
75.63

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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