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CAS 114342-15-3 H-GLY-OBZL P-TOSYLATE molecular structure lightbox
CAS RN: 114342-15-3

H-GLY-OBZL P-TOSYLATE

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Batchno.20260217 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS114342-15-3
  • Purity/Analytical Methods: >99.0%
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114342-15-3 / benzyl 2-aminoacetate;4-methylbenzenesulfonic acid

O-Benzylglycine toluene-p-sulphonate | Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) | EINECS 217-094-6

Standard CAS: 114342-15-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114342-15-3
Multi CAS
Yes
Molecular Formula
C16H19NO5S
Molecular Weight
337.400000
Exact Mass
337.098394
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CN
InChI
InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChIKey
WJKJXKRHMUXQSL-UHFFFAOYSA-N
Synonyms
O-Benzylglycine toluene-p-sulphonate Glycine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) EINECS 217-094-6 DTXSID10169657 RefChem:855204

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.29
TPSA
106.69

LogP / Solubility

WLOGP
1.93
MLOGP
1.72
XLogP3
1.93
Consensus LogP
1.86
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41

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
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (22.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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