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CAS 148553-51-9 Pregabalin impurity B, EP Reference Standard molecular structure lightbox
CAS RN: 148553-51-9

Pregabalin impurity B, EP Reference Standard

  • Product code: SSC-058817
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 148553-51-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

148553-51-9 / (3R)-3-(aminomethyl)-5-methylhexanoic acid

Standard CAS: 148553-51-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
148553-51-9
Multi CAS
No
Molecular Formula
C8H17NO2
Molecular Weight
159.230000
Exact Mass
159.125929
SMILES
CC(C)C[C@H](CC(=O)O)CN
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m1/s1
InChIKey
AYXYPKUFHZROOJ-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.25
TPSA
63.32

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
-1.6
Consensus LogP
0.14
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-2.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H336 (50%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264+P265, P271, P280, P304+P340, P305+P354+P338, P317, P318, P319, P403+P233, P405, and P501

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