CAS RN: 585-84-2
cis-Aconitic acid
Product Availability
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7 package records5 with current stock4 grade groups
- Product code: LINA800910
585-84-2 / (Z)-prop-1-ene-1,2,3-tricarboxylic acid
Basic Information
CAS
585-84-2
Multi CAS
Yes
Molecular Formula
C6H6O6
Molecular Weight
174.110000
Exact Mass
174.016438
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
InChIKey
GTZCVFVGUGFEME-IWQZZHSRSA-N
Physical Properties
Melting Point
125 °C
Boiling Point
542.00 to 543.00 °C. @ 760.00 mm Hg
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
35.61
TPSA
111.9
LogP / Solubility
WLOGP
-0.44
MLOGP
-0.39
XLogP3
-1
Consensus LogP
-0.61
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.9
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)
-4.1
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
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