CAS RN: 115201-28-0
HCl-Val-Pyrrolidide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260327 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115201-28-0
- Purity/Analytical Methods: >99.0%
115201-28-0 / (2S)-2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
2-Amino-3-methyl-1-(1-pyrrolidinyl)-1-butanone hydrochloride | 2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one hydrochloride | 2-Amino-3-methyl-1-(1-pyrrolidinyl)-1-butanonehydrochloride
Basic Information
CAS
115201-28-0
Multi CAS
Yes
Molecular Formula
C9H19ClN2O
Molecular Weight
206.710000
Exact Mass
206.118591
SMILES
CC(C)[C@@H](C(=O)N1CCCC1)N.Cl
InChI
InChI=1S/C9H18N2O.ClH/c1-7(2)8(10)9(12)11-5-3-4-6-11;/h7-8H,3-6,10H2,1-2H3;1H/t8-;/m0./s1
InChIKey
NOSWZVAQTQGCDW-QRPNPIFTSA-N
Synonyms
2-Amino-3-methyl-1-(1-pyrrolidinyl)-1-butanone hydrochloride
2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one hydrochloride
2-Amino-3-methyl-1-(1-pyrrolidinyl)-1-butanonehydrochloride
2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
(2S)-2-Amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.88
TPSA
46.33
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
1.01
Consensus LogP
0.97
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-3.26
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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