CAS 10601-99-7 3-ETHYNYL-BENZOIC ACID molecular structure

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CAS RN: 10601-99-7

3-ETHYNYL-BENZOIC ACID

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5 package records2 with current stock3 grade groups

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Batch No.	Package	Availability	Inquiry
Batchno.20250623	1g	In stock	Inquiry
Batchno.20250214	25g	Out of stock	Inquiry
Batchno.20250317	5g	Out of stock	Inquiry

Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20260125	1g / 5g / 10g / 25g / 100g	Confirm by inquiry	Shanghai, Hebei		Inquiry

Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20250822	1g / 5g / 10g	Out of stock		8-10 business days	Inquiry

Product code: SSC-007673

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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: 5g
Available purity: ≥97%
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 10601-99-7
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
5g	≥97%	0 Out of Stock	Hong Kong	Inquiry

10601-99-7 / 3-ethynylbenzoic acid

3-Ethynylbenzoic acid | DTXSID30579234 | RefChem:93880

Standard CAS: 10601-99-7 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10601-99-7

Multi CAS

Molecular Formula

C9H6O2

Molecular Weight

146.140000

Exact Mass

146.036779

SMILES

C#CC1=CC(=CC=C1)C(=O)O

InChI

InChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)

InChIKey

PHPIMLZTBYCDSX-UHFFFAOYSA-N

Synonyms

3-Ethynylbenzoic acid DTXSID30579234 RefChem:93880 DTXCID10529999 687-350-3

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

41.34

TPSA

37.3

LogP / Solubility

WLOGP

1.37

MLOGP

1.2

XLogP3

2.3

Consensus LogP

1.62

Log S (ESOL)

-1.94

Class (ESOL)

Soluble

Log S (Ali)

-1.74

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.86

Class (SILICOS-IT)

Soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.64

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501