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CAS 17612-91-8 THIOACETIC ACID S-(2-AMINO-ETHYL) ESTERHYDROCHLORIDE molecular structure lightbox
CAS RN: 17612-91-8

THIOACETIC ACID S-(2-AMINO-ETHYL) ESTERHYDROCHLORIDE

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9 package records8 with current stock3 grade groups
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Batchno.20250331 100mg In stock Inquiry
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Batchno.20250214 100mg In stock Shanghai Inquiry
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Batchno.20250525 250mg In stock Shanghai Inquiry
Batchno.20260102 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS17612-91-8
  • Purity/Analytical Methods: >99.0%
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17612-91-8 / S-(2-aminoethyl) ethanethioate;hydrochloride

Standard CAS: 17612-91-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17612-91-8
Multi CAS
No
Molecular Formula
C4H10ClNOS
Molecular Weight
155.650000
Exact Mass
155.017163
SMILES
CC(=O)SCCN.Cl
InChI
InChI=1S/C4H9NOS.ClH/c1-4(6)7-3-2-5;/h2-3,5H2,1H3;1H
InChIKey
AWSDWONPEAAYIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.44
TPSA
43.09

LogP / Solubility

WLOGP
0.65
MLOGP
0.56
XLogP3
0.65
Consensus LogP
0.62
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-3.21

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
1.5

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

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