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CAS 190314-15-9 ACETOPHENONE-1,2-13C2 molecular structure lightbox
CAS RN: 190314-15-9

ACETOPHENONE-1,2-13C2

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Batchno.20251202 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS190314-15-9
  • Purity/Analytical Methods: >99.0%
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190314-15-9 / 1-phenyl(1,2-13C2)ethanone

Standard CAS: 190314-15-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190314-15-9
Multi CAS
No
Molecular Formula
C8H8O
Molecular Weight
122.130000
Exact Mass
122.064225
SMILES
[13CH3][13C](=O)C1=CC=CC=C1
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1+1,7+1
InChIKey
KWOLFJPFCHCOCG-SPBYTNOZSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.45
TPSA
17.07

LogP / Solubility

WLOGP
1.89
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
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)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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