CAS RN: 1367734-02-8
2-Piperazinecarboxylic acid, 1-(1-methylethyl)-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1367734-02-8
- Purity/Analytical Methods: >99.0%
1367734-02-8 / 1-propan-2-ylpiperazine-2-carboxylic acid
Basic Information
CAS
1367734-02-8
Multi CAS
No
Molecular Formula
C8H16N2O2
Molecular Weight
172.220000
Exact Mass
172.121178
SMILES
CC(C)N1CCNCC1C(=O)O
InChI
InChI=1S/C8H16N2O2/c1-6(2)10-4-3-9-5-7(10)8(11)12/h6-7,9H,3-5H2,1-2H3,(H,11,12)
InChIKey
CLRGWJPCDSHWTJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.14
TPSA
52.57
LogP / Solubility
WLOGP
-0.25
MLOGP
-0.22
XLogP3
-2.2
Consensus LogP
-0.89
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-3.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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