CAS RN: 2577-62-0
2,6-DIAMINOPIMELIC ACID
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2577-62-0
- Purity/Analytical Methods: >99.0%
2577-62-0 / 2,6-diaminoheptanedioic acid
Basic Information
CAS
2577-62-0
Multi CAS
No
Molecular Formula
C7H14N2O4
Molecular Weight
190.200000
Exact Mass
190.095357
SMILES
C(CC(C(=O)O)N)CC(C(=O)O)N
InChI
InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
InChIKey
GMKMEZVLHJARHF-UHFFFAOYSA-N
Physical Properties
Physical Description
Powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
45.07
TPSA
126.64
LogP / Solubility
WLOGP
-1.02
MLOGP
-0.9
XLogP3
-5.9
Consensus LogP
-2.61
Log S (ESOL)
0.02
Class (ESOL)
Highly soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
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)
-4.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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