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CAS 1115-84-0 DL-METHIONINE METHYLSULFONIUM CHLORIDE molecular structure lightbox
CAS RN: 1115-84-0

DL-METHIONINE METHYLSULFONIUM CHLORIDE

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  • Product code: starshine_CAS1115-84-0
  • Purity/Analytical Methods: >99.0%
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1115-84-0 / [(3S)-3-amino-3-carboxypropyl]-dimethylsulfanium chloride

DL-Methionine methylsulfonium chloride | Methionylmethylsulfonium chloride | Cabagin-U

Standard CAS: 1115-84-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1115-84-0
Multi CAS
Yes
Molecular Formula
C6H14ClNO2S
Molecular Weight
199.700000
Exact Mass
199.043378
SMILES
C[S+](C)CC[C@@H](C(=O)O)N.[Cl-]
InChI
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChIKey
MYGVPKMVGSXPCQ-JEDNCBNOSA-N
Synonyms
DL-Methionine methylsulfonium chloride Methionylmethylsulfonium chloride Cabagin-U DTXSID6046713 VITAS-U

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.31
TPSA
63.32

LogP / Solubility

WLOGP
-3.33
MLOGP
-2.93
XLogP3
-3.33
Consensus LogP
-3.2
Log S (ESOL)
1.28
Class (ESOL)
Highly soluble
Log S (Ali)
1.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.33
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)
-6.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (99.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (99.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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