[email protected]
CAS 159505-46-1 H-Tyr(Tos)-OH molecular structure lightbox
CAS RN: 159505-46-1

H-Tyr(Tos)-OH

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS159505-46-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

159505-46-1 / 2,3-dimethyl-5-phenyl-1,3-benzoxazol-3-ium;methanesulfonate

Standard CAS: 159505-46-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
159505-46-1
Multi CAS
No
Molecular Formula
C16H17NO4S
Molecular Weight
319.400000
Exact Mass
319.087829
SMILES
CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)C.CS(=O)(=O)[O-]
InChI
InChI=1S/C15H14NO.CH4O3S/c1-11-16(2)14-10-13(8-9-15(14)17-11)12-6-4-3-5-7-12;1-5(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
SCLLKNCINRUDNK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
83.18
TPSA
74.22

LogP / Solubility

WLOGP
2.39
MLOGP
2.12
XLogP3
2.39
Consensus LogP
2.3
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us