1-Adamantaneacetic acid - CAS 4942-47-6

Name: 1-Adamantaneacetic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB026703
Product Name:	1-Adamantaneacetic acid
CAS:	4942-47-6
Synonyms:	Tricyclo[3.3.1.13,7]decane-1-acetic acid; (Adamantan-1-yl)acetic acid; (Tricyclo[3.3.1.13,7]dec-1-yl)acetic acid; 1-(Carboxymethyl)adamantane; 1-Adamantylacetic acid; 2-(Adamantan-1-yl)acetic acid; Adamantylacetic acid; NSC 310162; α-(1-Adamantyl)acetic acid

Technical Data

IUPAC Name:	2-(1-adamantyl)acetic acid
Description:	1-Adamantaneacetic acid (CAS# 4942-47-6) is an inhibitor of chorismate mutase of Aerobacter aerogenes.
Molecular Weight:	194.27
Molecular Formula:	C12H18O2
Canonical SMILES:	C1C2CC3CC1CC(C2)(C3)CC(=O)O
InChI:	InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)
InChI Key:	AOTQGWFNFTVXNQ-UHFFFAOYSA-N
Boiling Point:	319.2±10.0°C at 760 mmHg
Melting Point:	133°C
Purity:	≥95%
Density:	1.167±0.06 g/cm3
Appearance:	Solid
Storage:	Store at RT
MDL:	MFCD00074728
LogP:	2.67750

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22741800	20121101	Synthesis, crystal structure and anti-HIV activity of 2-adamantyl/adamantylmethyl-5-aryl-1,3,4-oxadiazoles	Medicinal chemistry (Shariqah (United Arab Emirates))
21983439	20111115	Design, synthesis, and SAR studies of novel polycyclic acids as potent and selective inhibitors of human 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD-1)	Bioorganic & medicinal chemistry letters
21725302	20110703	Small-molecule hydrophobic tagging-induced degradation of HaloTag fusion proteins	Nature chemical biology
20577669	20100814	'Drawing' upconversion nanophosphors into water through host-guest interaction	Chemical communications (Cambridge, England)
20041672	20100211	Conjugates of desferrioxamine B (DFOB) with derivatives of adamantane or with orally available chelators as potential agents for treating iron overload	Journal of medicinal chemistry

Complexity:	228
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.130679813
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.130679813
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2