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CAS 1189938-30-4 Baclofen-d4 molecular structure lightbox
CAS RN: 1189938-30-4

Baclofen-d4

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Batchno.20250114 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1189938-30-4
  • Purity/Analytical Methods: >99.0%
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1189938-30-4 / 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid

4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid | RefChem:517754 | 974-028-5

Standard CAS: 1189938-30-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189938-30-4
Multi CAS
No
Molecular Formula
C10H12ClNO2
Molecular Weight
217.680000
Exact Mass
217.080763
SMILES
[2H]C1=C(C(=C(C(=C1C(CC(=O)O)CN)[2H])[2H])Cl)[2H]
InChI
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/i1D,2D,3D,4D
InChIKey
KPYSYYIEGFHWSV-RHQRLBAQSA-N
Synonyms
4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid RefChem:517754 974-028-5 Baclofen-d4 4-amino-3-[4-chloro(2,3,5,6-?H?)phenyl]butanoic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.5
TPSA
63.32

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
-1
Consensus LogP
0.83
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.7

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (50%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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