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CAS 2440-79-1 Ac-L-Tyr-OMe molecular structure lightbox
CAS RN: 2440-79-1

Ac-L-Tyr-OMe

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260701 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
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2440-79-1 / methyl 2-acetamido-3-(4-hydroxyphenyl)propanoate

DTXSID20874326 | TYROSINE-N-ACETYL,METHYL ESTER | RefChem:386812

Standard CAS: 2440-79-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2440-79-1
Multi CAS
Yes
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC
InChI
InChI=1S/C12H15NO4/c1-8(14)13-11(12(16)17-2)7-9-3-5-10(15)6-4-9/h3-6,11,15H,7H2,1-2H3,(H,13,14)
InChIKey
KRMVXLWZDYZILN-UHFFFAOYSA-N
Synonyms
DTXSID20874326 TYROSINE-N-ACETYL,METHYL ESTER RefChem:386812 DTXCID701012455 methyl N-acetyltyrosinate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.43
TPSA
75.63

LogP / Solubility

WLOGP
0.61
MLOGP
0.54
XLogP3
0.3
Consensus LogP
0.48
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.95
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)
-3.73

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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