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CAS 946511-98-4 (S)-neopentyl2-aminopropanoatehydrochloride molecular structure lightbox
CAS RN: 946511-98-4

(S)-neopentyl2-aminopropanoatehydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250316 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS946511-98-4
  • Purity/Analytical Methods: >99.0%
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946511-98-4 / 2,2-dimethylpropyl (2S)-2-aminopropanoate;hydrochloride

Standard CAS: 946511-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
946511-98-4
Multi CAS
Yes
Molecular Formula
C8H18CLNO2
Molecular Weight
195.690000
Exact Mass
195.102607
InChI
InChI=1S/C8H17NO2.ClH/c1-6(9)7(10)11-5-8(2,3)4;/h6H,5,9H2,1-4H3;1H/t6-;/m0./s1
InChIKey
SSJFBYYLOSHJER-RGMNGODLSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.31
TPSA
52.32

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.96

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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