CAS RN: 188640-63-3
4-ETHYNYL-L-PHENYLALANINE HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS188640-63-3
- Purity/Analytical Methods: >99.0%
188640-63-3 / (2S)-2-amino-3-(4-ethynylphenyl)propanoic acid;hydrochloride
Basic Information
CAS
188640-63-3
Multi CAS
No
Molecular Formula
C11H12ClNO2
Molecular Weight
225.670000
Exact Mass
225.055656
SMILES
C#CC1=CC=C(C=C1)C[C@@H](C(=O)O)N.Cl
InChI
InChI=1S/C11H11NO2.ClH/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14;/h1,3-6,10H,7,12H2,(H,13,14);1H/t10-;/m0./s1
InChIKey
MLHYNRVXXMXXQM-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.94
TPSA
63.32
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
1.04
Consensus LogP
1
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
3-AMINOCARBONYLPHENYLBORONIC ACID, PINACOL ESTER
- CAS RN: 188665-74-9
- Product Code: SSC-087800
-
-
-
