3-Bromoadamantane-1-carboxylic acid - CAS 21816-08-0

Name: 3-Bromoadamantane-1-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB017156
Product Name:	3-Bromoadamantane-1-carboxylic acid
CAS:	21816-08-0
Synonyms:	3-bromoadamantane-1-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-bromoadamantane-1-carboxylic acid
Description:	3-Bromoadamantane-1-carboxylic acid (CAS# 21816-08-0) is used in the synthesis and in bioactivity of novel adamantyl derivatives, as potent MDR reversal agents.
Molecular Weight:	259.14
Molecular Formula:	C11H15BrO2
Canonical SMILES:	C1C2CC3(CC1CC(C2)(C3)Br)C(=O)O
InChI:	InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
InChI Key:	DJUDQBVINJIMFO-UHFFFAOYSA-N
Boiling Point:	354.2 °C at 760 mmHg
Melting Point:	147-148 °C
Purity:	95 %
Density:	1.665 g/cm³
MDL:	MFCD00167820
LogP:	2.80490

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[957292-12-5]C8H10N2O2
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[2168559-63-3]C8H10ClNO2
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

Halides

[134005-20-2]C4H6I2
(Z)-1,3-Diiodo-2-butene
[1106917-71-8]C8H10ClF2NO
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1225940-17-9]C11H9ClF3N3
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1448610-48-7]C11H13BrO
1-(4-Bromo-3-methylphenyl)cyclobutanol
[4860-03-1]C16H33Cl
1-Chlorohexadecane
[1431966-58-3]C8H18Cl2F2N2O
2,2-Difluoro-N-(2-morpholin-4-ylethyl)ethanamine dihydrochloride

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

Publication Number	Title	Priority Date
CN-112390751-A	Toll-like receptor-7 small molecule inhibitor and preparation method thereof	20201105
CN-111349009-A	Synthesis method of 3-hydroxy-1-adamantane carboxylic acid	20200310
KR-102274238-B1	Disubstituted adamantyl derivative or pharmaceutically acceptable salt thereof, and pharmaceutical composition and kit for inhibiting the growth of cancer containing the same as an active ingredient	20200123
WO-2021149900-A1	Disubstituted adamantyl derivative or pharmaceutically acceptable salt thereof, and pharmaceutical composition for suppressing cancer growth comprising same as active ingredient	20200123
CN-111170849-A	Synthesis method of 3-amino-1-adamantanol	20200111

Complexity:	286
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	258.02554
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	258.02554
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4