CAS RN: 21307-97-1
(R)-2-Benzylsuccinic acid
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS21307-97-1
- Purity/Analytical Methods: >99.0%
21307-97-1 / (2R)-2-benzylbutanedioic acid
Basic Information
CAS
21307-97-1
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
SMILES
C1=CC=C(C=C1)C[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKey
GTOFKXZQQDSVFH-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.52
TPSA
74.6
LogP / Solubility
WLOGP
1.4
MLOGP
1.24
XLogP3
1.2
Consensus LogP
1.28
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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