CAS 16200-53-6 Hexahydro-2,5-methanopentalene-3a(1H)-carboxylic acid (HCID 2733865)

Substructure search Find similar structures

Basic information

CAS: 16200-53-6
Standard SMILES: O=C(O)C12CC3CC(CC1C3)C2
InChIKey: RXUUYFUQAGICCD-UHFFFAOYSA-N
Molecular formula: C10H14O2
Average molar mass: 166.22 g/mol
Monoisotopic mass: 166.09937969

Names & identifiers

Preferred name: Hexahydro-2,5-methanopentalene-3a(1H)-carboxylic acid
IUPAC: tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
English name: 3-Noradamantanecarboxylic acid
Molecular formula: C10H14O2
Molecular weight: 166.22

Names & synonyms

16200-53-6hexahydro-2,5-methanopentalene-3a(1h)-carboxylic acidDTXSID101212617hexahydro-2,5-methanopentalene-3a[1H]-carboxylic acidRefChem:786133DTXCID101643971Octahydro-2,5-methanopentalene-3a-carboxylic acid3-Noradamantane carboxylic acid2,5-Methanopentalene-3a(1H)-carboxylic acid, hexahydro-tricyclo[3.3.1.03,7]nonane-3-carboxylic acidSCHEMBL392678BDBM36211

Show more names

3-Carboxynoradamantane3-NORADAMANTANCARBOXYLIC ACID3-Noradamantanecarboxylic acid3-Noradmantanecarboxylic acid.3-NoradamantanecarboxylicAcid>3-Noradamantanecarboxylic acid,98%3-NORADAMANTANECARBOXYLIC ACID 97%

RXUUYFUQAGICCD-UHFFFAOYSA-3-noradamantanecarboxylate (NAC)AKOS015892776FN00329ST100809SY057061CS-0012219N0621

Database identifiers

CAS: 16200-53-6

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 104 · 104-108 °C
Boiling point: 234.44 °C · 234.44°C (rough estimate)
Density: 0.9817 · 0.9817 (rough estimate)
refractive index: 1.4859 · 1.4859 (estimate)
storage temp.: room temp
solubility: almost transparency in Methanol
form: Crystalline Powder and Chunks or Crystals
pka: 4.78 · 4.78±0.20(Predicted)
color: White
Water Solubility: Insoluble
Major Application: diagnostic assay manufacturinghematologyhistology
InChI: 1S/C10H14O2/c11-9(12)10-4-6-1-7(5-10)3-8(10)2-6/h6-8H,1-5H2,(H,11,12)/t6-,7+,8-,10-
InChIKey: RXUUYFUQAGICCD-WZXRXUJPSA-N
SMILES: OC(=O)C12C[C@H]3C[C@H](C[C@H]1C3)C2
CAS DataBase Reference: 16200 · 16200-53-6(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.