CAS RN: 107-96-0
3-Mercaptopropionic Acid
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: ICTM0061
- Purity/Analytical Methods: >98.0%(GC)(T)
107-96-0 / 3-sulfanylpropanoic acid
3-MERCAPTOPROPIONIC ACID | 3-Mercaptopropanoic acid | 3-Sulfanylpropanoic acid
Basic Information
CAS
107-96-0
Multi CAS
No
Molecular Formula
C3H6O2S
Molecular Weight
106.150000
Exact Mass
106.008851
SMILES
C(CS)C(=O)O
InChI
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
InChIKey
DKIDEFUBRARXTE-UHFFFAOYSA-N
Synonyms
3-MERCAPTOPROPIONIC ACID
3-Mercaptopropanoic acid
3-Sulfanylpropanoic acid
3-Thiopropanoic acid
3-Thiopropionic acid
Physical Properties
Melting Point
16.8 °C
Boiling Point
111 °C AT 15 MM HG
110.00 to 111.00 °C. @ 15.00 mm Hg
Density
1.218 AT 21 °C
1.220-1.226 (20°)
Physical Description
Liquid
Clear liquid or solid; [HSDB] Colorless liquid with a stench; mp = 17-19 deg C;
Clear colourless to pale yellow oily liquid; Roasted sulphureous aroma
Appearance
CLEAR LIQUID
AMORPHOUS CRYSTALS
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
26.11
TPSA
37.3
LogP / Solubility
WLOGP
0.39
MLOGP
0.33
XLogP3
0.4
Consensus LogP
0.37
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
Class (SILICOS-IT)
Very 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)
-3.09
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)
Corrosive
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H290 (76.4%): May be corrosive to metals [Warning Corrosive to Metals]
H301 (96.2%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (10.2%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H314 (95.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (76.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P390, P405, P406, and P501
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P317, P319, P321, P330, P363, P403+P233, P405, and P501
