[email protected]
CAS 114127-18-3 (R)-Trichostatic Acid molecular structure lightbox
CAS RN: 114127-18-3

(R)-Trichostatic Acid

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250311 100mg In stock Shanghai Inquiry
  • Product code: ICTT3401
  • Purity/Analytical Methods: >98.0%(HPLC)
GET A QUOTE

114127-18-3 / (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid

2,4-Heptadienoic acid,7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-, (2E,4E,6R)- | 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,4-dienoic acid

Standard CAS: 114127-18-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114127-18-3
Multi CAS
Yes
Molecular Formula
C17H21NO3
Molecular Weight
287.350000
Exact Mass
287.152144
SMILES
C[C@H](/C=C(\C)/C=C/C(=O)O)C(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1
InChIKey
VKEITMNFEJHFCX-QEQCGCAPSA-N
Synonyms
2,4-Heptadienoic acid,7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-, (2E,4E,6R)- 7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-hepta-2,4-dienoic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.8
TPSA
57.61

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.5
Consensus LogP
3.15
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Customers Also Viewed

Get In Touch

Contact Us