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CAS 140898-92-6 HEPTYL 5-AMINOLEVULINATE HYDROCHLORIDE molecular structure lightbox
CAS RN: 140898-92-6

HEPTYL 5-AMINOLEVULINATE HYDROCHLORIDE

  • Product code: SSC-051430
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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 140898-92-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

140898-92-6 / heptyl 5-amino-4-oxopentanoate;hydrochloride

Standard CAS: 140898-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140898-92-6
Multi CAS
No
Molecular Formula
C12H24ClNO3
Molecular Weight
265.780000
Exact Mass
265.144471
SMILES
CCCCCCCOC(=O)CCC(=O)CN.Cl
InChI
InChI=1S/C12H23NO3.ClH/c1-2-3-4-5-6-9-16-12(15)8-7-11(14)10-13;/h2-10,13H2,1H3;1H
InChIKey
FLWXZETXCKMYJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.26
TPSA
69.39

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
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)
-2.76

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

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