![CAS 104501-33-9 2-[(prop-2-yn-1-yl)amino]acetic acid hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/104501-33-9.gif)
CAS RN: 104501-33-9
2-[(prop-2-yn-1-yl)amino]acetic acid hydrochloride
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS104501-33-9
- Purity/Analytical Methods: >99.0%
104501-33-9 / 2-(prop-2-ynylamino)acetic acid;hydrochloride
H-Prg-OH hydrochloride | 2-[(prop-2-yn-1-yl)amino]acetic acid hydrochloride | 2-(prop-2-ynylamino)acetic acid;hydrochloride
Basic Information
CAS
104501-33-9
Multi CAS
No
Molecular Formula
C5H8ClNO2
Molecular Weight
149.570000
Exact Mass
149.024356
SMILES
C#CCNCC(=O)O.Cl
InChI
InChI=1S/C5H7NO2.ClH/c1-2-3-6-4-5(7)8;/h1,6H,3-4H2,(H,7,8);1H
InChIKey
FNXGPJXOXIEBNS-UHFFFAOYSA-N
Synonyms
H-Prg-OH hydrochloride
2-[(prop-2-yn-1-yl)amino]acetic acid hydrochloride
2-(prop-2-ynylamino)acetic acid;hydrochloride
Glycine, N-2-propynyl-, hydrochloride
H-Prg-OH HCl
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.59
TPSA
49.33
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.26
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
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)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS104513-86-2
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