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CAS 1145-15-9 5-(3,4-dimethoxyphenyl)pentanoic acid molecular structure lightbox
CAS RN: 1145-15-9

5-(3,4-dimethoxyphenyl)pentanoic acid

  • Product code: SSC-014260
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1145-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1145-15-9 / 5-(3,4-dimethoxyphenyl)pentanoic acid

5-(3,4-dimethoxyphenyl)pentanoic acid | DTXSID30286613 | RefChem:299606

Standard CAS: 1145-15-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1145-15-9
Multi CAS
Yes
Molecular Formula
C13H18O4
Molecular Weight
238.280000
Exact Mass
238.120509
SMILES
COC1=C(C=C(C=C1)CCCCC(=O)O)OC
InChI
InChI=1S/C13H18O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
InChIKey
PIVDEYCOOAOYEI-UHFFFAOYSA-N
Synonyms
5-(3,4-dimethoxyphenyl)pentanoic acid DTXSID30286613 RefChem:299606 DTXCID30237761 651-591-2

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.74
TPSA
55.76

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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