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CAS 13330-87-5 [(2-amino-2-oxoethyl)thio]acetic acid(SALTDATA: FREE) molecular structure lightbox
CAS RN: 13330-87-5

[(2-amino-2-oxoethyl)thio]acetic acid(SALTDATA: FREE)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13330-87-5
  • Purity/Analytical Methods: >99.0%
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13330-87-5 / 2-(2-amino-2-oxoethyl)sulfanylacetic acid

Standard CAS: 13330-87-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13330-87-5
Multi CAS
No
Molecular Formula
C4H7NO3S
Molecular Weight
149.170000
Exact Mass
149.014664
SMILES
C(C(=O)N)SCC(=O)O
InChI
InChI=1S/C4H7NO3S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)
InChIKey
VUPWPHSXGCYTPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
34.16
TPSA
80.39

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.63
XLogP3
-0.6
Consensus LogP
-0.65
Log S (ESOL)
-0.05
Class (ESOL)
Very soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very 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)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): 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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