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CAS 13497-05-7 all-trans-Retinoic acid sodium salt molecular structure lightbox
CAS RN: 13497-05-7

all-trans-Retinoic acid sodium salt

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260313 100mg In stock Shanghai Inquiry
Batchno.20260108 1g In stock Shanghai Inquiry
Batchno.20260520 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS13497-05-7
  • Purity/Analytical Methods: >99.0%
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13497-05-7 / sodium (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

Standard CAS: 13497-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13497-05-7
Multi CAS
No
Molecular Formula
C20H27NaO2
Molecular Weight
322.400000
Exact Mass
322.190874
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C.[Na+]
InChI
InChI=1S/C20H28O2.Na/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5;/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22);/q;+1/p-1/b9-6+,12-11+,15-8+,16-14+;
InChIKey
MLZFHHXDDHGSIR-ABAXVIISSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
91.13
TPSA
40.13

LogP / Solubility

WLOGP
1.27
MLOGP
1.13
XLogP3
1.27
Consensus LogP
1.22
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-3.78

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
2.5

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