CAS RN: 294660-92-7
3,4,5-TRIHYDROXYBENZOIC-2,6-D2 ACID
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- Product code: starshine_CAS294660-92-7
- Purity/Analytical Methods: >99.0%
294660-92-7 / 3,4,5-trihydroxybenzoic acid
Basic Information
CAS
294660-92-7
Multi CAS
Yes
Molecular Formula
C7H6O5
Molecular Weight
170.120000
Exact Mass
170.021523
InChI
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKey
LNTHITQWFMADLM-UHFFFAOYSA-N
Physical Properties
Melting Point
432 to 464 °F (decomposes) (NTP, 1992)
sublimes at 210
Sublimes at 210 °C giving a stable form with melting point 258 to 265 °C (dec) and an unstable form with melting point 225 to 230 °C
258 - 265 °C
Boiling Point
SUBLIMES (NTP, 1992)
501.00 °C. @ 760.00 mm Hg
Density
1.7 at 68 °F (USCG, 1999) - Denser than water; will sink
1.69 kg/l at 20 °C
Density = 1.694 g/cu m at 6 °C
Relative density (water = 1): 1.7
Physical Description
Gallic acid is an odorless white solid. Sinks in water. (USCG, 1999)
Dry Powder
Colorless or slightly yellow solid; [Hawley] White hygroscopic solid; [ICSC] White or cream colored powder;
Solid
WHITE HYGROSCOPIC CRYSTALS.
Appearance
Colorless or slightly yellow cyrstalline needles or prisms.
NEEDLES FROM ABSOLUTE METHANOL OR CHLOROFORM
White needles
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
38.4
TPSA
97.99
LogP / Solubility
WLOGP
0.5
MLOGP
0.44
XLogP3
0.7
Consensus LogP
0.55
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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