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CAS 178167-75-4 2,7,8-TRIMETHYL-2-(BETA-CARBOXY-ETHYL)-6-HYDROXYCHROMAN molecular structure lightbox
CAS RN: 178167-75-4

2,7,8-TRIMETHYL-2-(BETA-CARBOXY-ETHYL)-6-HYDROXYCHROMAN

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  • Product code: starshine_CAS178167-75-4
  • Purity/Analytical Methods: >99.0%
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178167-75-4 / 3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)propanoic acid

Standard CAS: 178167-75-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
178167-75-4
Multi CAS
No
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O
InChI
InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)
InChIKey
VMJQLPNCUPGMNQ-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.8
TPSA
66.76

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
2.8
Consensus LogP
2.79
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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