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CAS 1071-99-4 3-(Aminooxy)-1-propanethiol Hydrochloride molecular structure lightbox
CAS RN: 1071-99-4

3-(Aminooxy)-1-propanethiol Hydrochloride

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  • Product code: starshine_CAS1071-99-4
  • Purity/Analytical Methods: >99.0%
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1071-99-4 / O-(3-sulfanylpropyl)hydroxylamine;hydrochloride

3-(AMINOOXY)PROPANE-1-THIOL HYDROCHLORIDE | RefChem:494170 | 841-908-4

Standard CAS: 1071-99-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071-99-4
Multi CAS
Yes
Molecular Formula
C3H10ClNOS
Molecular Weight
143.640000
Exact Mass
143.017163
SMILES
C(CON)CS.Cl
InChI
InChI=1S/C3H9NOS.ClH/c4-5-2-1-3-6;/h6H,1-4H2;1H
InChIKey
JSBNCTQNPHWQPS-UHFFFAOYSA-N
Synonyms
3-(AMINOOXY)PROPANE-1-THIOL HYDROCHLORIDE RefChem:494170 841-908-4 3-(Aminooxy)-1-propanethiol Hydrochloride 3-(Aminooxy)-

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
35.86
TPSA
35.25

LogP / Solubility

WLOGP
0.62
MLOGP
0.54
XLogP3
0.62
Consensus LogP
0.59
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
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)
-3.16

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] 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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