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CAS 115871-50-6 PENTANOIC-D9 ACID molecular structure lightbox
CAS RN: 115871-50-6

PENTANOIC-D9 ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250502 10mg / 50mg / 100mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-015621
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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 115871-50-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

115871-50-6 / 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoic acid

Pentanoic-d9 acid | RefChem:860007 | Valeric Acid-d9

Standard CAS: 115871-50-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115871-50-6
Multi CAS
Yes
Molecular Formula
C5H10O2
Molecular Weight
111.190000
Exact Mass
111.124570
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChI
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i1D3,2D2,3D2,4D2
InChIKey
NQPDZGIKBAWPEJ-YNSOAAEFSA-N
Synonyms
Pentanoic-d9 acid RefChem:860007 Valeric Acid-d9 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoic acid Pentanoic Acid-d9

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.16
TPSA
37.3

LogP / Solubility

WLOGP
1.26
MLOGP
1.1
XLogP3
1.4
Consensus LogP
1.25
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-2.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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