CAS RN: 1260-17-9
Carminic Acid (Natural dye)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: ICTC0782
1260-17-9 / 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
Basic Information
CAS
1260-17-9
Multi CAS
No
Molecular Formula
C22H20O13
Molecular Weight
492.400000
Exact Mass
492.090391
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
InChIKey
DGQLVPJVXFOQEV-JNVSTXMASA-N
Physical Properties
Melting Point
Decomposes at 277 °F (NTP, 1992)
136 °C (decomposes)
No distinct melting point; darkens at 120 °C
Physical Description
Carminic acid appears as dark purplish-brown mass or bright red or dark red powder. Darkens at 248 °F. Deep red color in water. Yellow to violet in acidic aqueous solutions. (NTP, 1992)
Red to dark red, friable, solid or powder. Cochineal extract is generally a dark red liquid but can also be dried as a powder.
Dark purplish-brown or bright red solid; [Hawley] Deep violet fine crystals
Appearance
Red monoclinic prisms from aqueous methanol
Dark, purplish-brown mass or bright-red powder
Deep red color in water; yellow to violet in acid solutions
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material at ambient temperatures. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
12
H-bond donors
9
Molar refractivity
110.82
TPSA
242.51
LogP / Solubility
WLOGP
-1.19
MLOGP
-1.02
XLogP3
0.5
Consensus LogP
-0.57
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.57
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 89 of 90 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
