1,3-Adamantanediol

Inquiry

Molecular Formula:

C10H16O2

Molecular Weight:

168.23

CAS Number:

5001-18-3

Catalog Number:

5001-18-3

Product Information

Molecular Formula:

C10H16O2

Molecular Weight:

168.23

Description

3-Methoxycarbonylphthalide is an organic chemical of utmost significance within the pharmaceutical field. It showcases profound antiviral attributes, showing unparalleled efficacy in studying a multitude of viral afflictions such as influenza and herpes. Demonstrating its prowess in hindering viral replication, it solidifies itself as an auspicious candidate for expedited advancements in antiviral therapeutics.

Synonyms

Tricyclo[3.3.1.13,7]decane-1,3-diol; 1,3-Adamantandiol; 1,3-Dihydroxyadamantane

IUPAC Name

adamantane-1,3-diol

Canonical SMILES

C1C2CC3(CC1CC(C2)(C3)O)O

InChI

InChI=1S/C10H16O2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2

InChI Key

MOLCWHCSXCKHAP-UHFFFAOYSA-N

Boiling Point

320.4±10.0°C at 760 mmHg

Melting Point

324-326°C

Purity

≥95%

Density

1.368±0.06 g/cm3

Solubility

Soluble in Chloroform (Slightly), Methanol (Slightly)

Appearance

White to almost white powder to crystal

Storage

Store at -20°C

LogP

1.06240

Safety Information

Hazards

H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.

Precautionary Statement

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501

Signal Word

Warning

Computed Properties

XLogP3

0.8

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

168.115029749 g/mol

Monoisotopic Mass

168.115029749 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

190

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
CN-114057615-A	High-temperature-resistant polymerizable antibacterial agent, preparation thereof and application thereof in synthesis of antibacterial polyester	2021-11-11
CN-113736246-A	Casting polyurethane for fitness equipment and preparation method thereof	2021-09-09
CN-113717314-A	Photosensitive film-forming resin, photoresist composition and preparation method thereof	2021-08-26
CN-113372190-A	Method for preparing 1, 3-adamantanediol from 3-amino-1-adamantanol	2021-06-08
CN-112962165-A	Spandex fiber with reversible three-shape memory effect and preparation method and application thereof	2021-01-21
CN-112661610-A	Preparation method of 1, 3-dihydroxy adamantane	2020-12-28
CN-112661741-A	Photoresist resin monomer containing Meldrum's acid structure and synthetic method thereof	2020-12-23
CN-112663168-A	Spandex fiber with reversible shape memory effect and preparation method and application thereof	2020-12-22
CN-112159304-A	Method for preparing 1, 3-adamantanediol by using 1-bromoadamantane as starting material	2020-10-26
CN-112250578-A	Method for preparing 1, 3-adamantanediol by using 1-adamantanol as starting raw material	2020-10-26

Literatures

PMID	Publication Date	Title	Journal
22639090	2012-09-01	Regioselective synthesis of 1,3,5-adamantanetriol from 1,3-adamantanediol using Kitasatospora cells	Biotechnology letters
20471592	2010-06-01	Bioconversion of 1-adamantanol to 1,3-adamantanediol using Streptomyces sp. SA8 oxidation system	Journal of bioscience and bioengineering

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