CAS RN: 1810069-92-1
3-AMINO-3-(3-CYANOPHENYL)PROPANOIC ACID-HCL
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1810069-92-1
- Purity/Analytical Methods: >99.0%
1810069-92-1 / 3-amino-3-(3-cyanophenyl)propanoic acid;hydrochloride
Basic Information
CAS
1810069-92-1
Multi CAS
No
Molecular Formula
C10H11ClN2O2
Molecular Weight
226.660000
Exact Mass
226.050905
SMILES
C1=CC(=CC(=C1)C(CC(=O)O)N)C#N.Cl
InChI
InChI=1S/C10H10N2O2.ClH/c11-6-7-2-1-3-8(4-7)9(12)5-10(13)14;/h1-4,9H,5,12H2,(H,13,14);1H
InChIKey
KDFAFLSYAXYZBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.59
TPSA
87.11
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
1.45
Consensus LogP
1.39
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.07
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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