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CAS 1646818-35-0 (1R,2S)-()-N-Methylephedrine Solution, 100ppm molecular structure lightbox
CAS RN: 1646818-35-0

(1R,2S)-()-N-Methylephedrine Solution, 100ppm

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1646818-35-0
  • Purity/Analytical Methods: >99.0%
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1646818-35-0 / 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboxamide

Standard CAS: 1646818-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1646818-35-0
Multi CAS
No
Molecular Formula
C8H12N4O5
Molecular Weight
249.170000
Exact Mass
249.097544
SMILES
C1=NC(=NN1[13C@H]2[13C@@H]([13C@@H]([13C@H](O2)[13CH2]O)O)O)C(=O)N
InChI
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1/i1+1,3+1,4+1,5+1,8+1
InChIKey
IWUCXVSUMQZMFG-XYJHPSJVSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
51.55
TPSA
143.72

LogP / Solubility

WLOGP
-3.01
MLOGP
-2.64
XLogP3
-1.8
Consensus LogP
-2.48
Log S (ESOL)
0.52
Class (ESOL)
Highly soluble
Log S (Ali)
0.61
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.89
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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