3-Bromoadamantane-1-carboxylic acid - CAS 21816-08-0
Catalog: |
BB017156 |
Product Name: |
3-Bromoadamantane-1-carboxylic acid |
CAS: |
21816-08-0 |
Synonyms: |
3-bromoadamantane-1-carboxylic acid |
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 ℃ at 760 mmHg |
Melting Point: | 147-148 ℃ |
Purity: | 95 % |
Density: | 1.665 g/cm3 |
MDL: | MFCD00167820 |
LogP: | 2.80490 |
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 |
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