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CAS 18944-00-8 N-methyl-valine hydrochloride molecular structure lightbox
CAS RN: 18944-00-8

N-methyl-valine hydrochloride

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250622 1g In stock Inquiry
Batchno.20260221 5g In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18944-00-8
  • Purity/Analytical Methods: >99.0%
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18944-00-8 / (2S)-3-methyl-2-(methylamino)butanoic acid;hydrochloride

Standard CAS: 18944-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18944-00-8
Multi CAS
No
Molecular Formula
C6H14ClNO2
Molecular Weight
167.630000
Exact Mass
167.071306
SMILES
CC(C)[C@@H](C(=O)O)NC.Cl
InChI
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7-3)6(8)9;/h4-5,7H,1-3H3,(H,8,9);1H/t5-;/m0./s1
InChIKey
LLAKGSVMNLYWAQ-JEDNCBNOSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.57
TPSA
49.33

LogP / Solubility

WLOGP
0.74
MLOGP
0.64
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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