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1-Adamantyl isothiocyanate - ≥98% , CAS No.4411-26-1

1-Adamantyl isothiocyanate - ≥98% , CAS No.4411-26-1

Name: 1-Adamantyl isothiocyanate - ≥98% , CAS No.4411-26-1
Brand: Aladdin Scientific
SKU: A170371
Availability: InStock

CAS: 4411-26-1 Cat. No.: A170371 Molecular Weight: 193.31 EC Number: 224-564-4

COA

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1-Adamantyl isothiocyanate - ≥98% CAS No(4411-26-1) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥98%

Synonyms

BBL033523 | D91167 | adamantyl isothiocyanate | FT-0635278 | SCHEMBL457124 | NSC 529585 | BP-11068 | I0485 | Tricyclo(3.3.1.1(3,7))decane, 1-isothiocyanato- | Tricyclo[3.3.1.1(3,7)-]decane, 1-isothiocyanato- | (R)-(-)- mandelic acid | 1-Adamantyl isothioc

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Argon charged,Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

1-Adamantyl isothiocyanate undergoes nucleophilic addition reaction with pyrrolidine, piperidine, 3-hydroxypiperidine and 4-hydroxypiperidine to yield N′,N′-disubstituted N-(1-adamantyl)-thiourea derivatives.
1-Adamantyl isothiocyanate was used in the synthesis of: · tris(2-mercapto-1-adamantylimidazolyl)hydroborato ligand · 1-adamantyl-3-(2-(7-methoxy-1,2,3,4-tetrahydroacridin-9-ylamino)alkane)thiourea 2,3-dihydroxysuccinates

Specifications

Synonyms

BBL033523 | D91167 | adamantyl isothiocyanate | FT-0635278 | SCHEMBL457124 | NSC 529585 | BP-11068 | I0485 | Tricyclo(3.3.1.1(3, 7))decane, 1-isothiocyanato- | Tricyclo[3.3.1.1(3, 7)-]decane, 1-isothiocyanato- | (R)-(-)- mandelic acid | 1-Adamantyl isothioc

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid	504756609
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504756609
Canonical Smiles	C1C2CC3CC1CC(C2)(C3)N=C=S
IUPAC Name	1-isothiocyanatoadamantane
InChIKey	YPKFLUARLJRPQM-UHFFFAOYSA-N
INCHI	1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
Isomeric SMILES	C1C2CC3CC1CC(C2)(C3)N=C=S
WGK Germany	3
Molecular Weight	193.31
Reaxy-Rn	2098255
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2098255&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Isothiocyanates

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Isothiocyanates
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isothiocyanates
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDA-MB-468 (9477 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
E1920024	Certificate of Analysis	Oct 12, 2024	A170371
J2516348	Certificate of Analysis	Jun 24, 2024	A170371
I2208430	Certificate of Analysis	Jun 06, 2022	A170371
I2208431	Certificate of Analysis	Jun 06, 2022	A170371
I2208432	Certificate of Analysis	Jun 06, 2022	A170371

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Melt Point(°C)	166-168 °C
Molecular Weight	193.310 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	193.093 Da
Monoisotopic Mass	193.093 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	237.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

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