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CAS 120870-47-5 Benzoic acid, 2-(1-hexyn-1-yl)- molecular structure lightbox
CAS RN: 120870-47-5

Benzoic acid, 2-(1-hexyn-1-yl)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260510 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-022204
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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 120870-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

120870-47-5 / 2-hex-1-ynylbenzoic acid

2-(Hex-1-yn-1-yl)benzoic acid | 2-(1-Hexynyl)benzoic acid | 2-(1-HEXYN-1-YL)BENZOIC ACID

Standard CAS: 120870-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120870-47-5
Multi CAS
No
Molecular Formula
C13H14O2
Molecular Weight
202.250000
Exact Mass
202.099380
SMILES
CCCCC#CC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C13H14O2/c1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15/h6-7,9-10H,2-4H2,1H3,(H,14,15)
InChIKey
SOVPOMRAGXHBFS-UHFFFAOYSA-N
Synonyms
2-(Hex-1-yn-1-yl)benzoic acid 2-(1-Hexynyl)benzoic acid 2-(1-HEXYN-1-YL)BENZOIC ACID SCHEMBL19331451 WLZ4454

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.8
TPSA
37.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
4.4
Consensus LogP
3.3
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.88

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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