Xanthene-9-carboxylic acid

HCID 65736CAS 82-07-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)C1c2ccccc2Oc2ccccc21
InChIKey
VSBFNCXKYIEYIS-UHFFFAOYSA-N
Molecular formula
C14H10O3
Average molar mass
226.23 g/mol
Monoisotopic mass
226.06299418

Names & identifiers

Preferred name
Xanthene-9-carboxylic acid
IUPAC
9H-xanthene-9-carboxylic acid
English name
XANTHENE-9-CARBOXYLIC ACID
Molecular formula
C14H10O3
Molecular weight
226.23

Names & synonyms

Xanthene-9-carboxylic acid9H-Xanthene-9-carboxylic acid82-07-5Xanthenecarboxylic acidXanthanoic acid63A81F6A8VNSC-66208DTXSID70231501RefChem:902258DTXCID30153992201-394-99-Xanthenecarboxylic acid
Show more names
xanthoic acidXanthene-9-carboxyLXanthin-9-formic acidXanthanoic Acid (100 mg)9H-xanthene-9-carboxylate
MFCD00005059UNII-63A81F6A8VMaybridge1_0063409-xanthenylcarboxylic acidSCHEMBL40617Xanthene-?9-?carboxylic acidXANTHINE-9-CARBOXYLIC ACIDXanthene-9-carboxylic acid, 98%

Database identifiers

CAS
82-07-5
PubChem CID
65736
DTXSID
DTXSID70231501
ChEMBL
CHEMBL520
ChEBI
CHEBI:191142
UNII
63A81F6A8V
EC Number
201-394-9
Nikkaji
J40.679A

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
17

Physicochemical properties

Melting point
221 · 221-225 °C (lit.)
Boiling point
391.3 · 391.3±41.0 °C(Predicted)
Density
1.335 · 1.335±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
0.1 g/mL, · methanol: 0.1 g/mL, clear
pka
4.3 · 4.30±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
ridadr
2811
hs_code
29329990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications

UsesXanthene-9-carboxylic Acid is xanthrene derivative that is capable of inhibiting the TTR conformational changes facilitating amyloid fibril formation.

UsesTransesterification of the ethyl ester of commercially available xanthene-9-carboxylic acid yeildits 3- quinuclidinyl ester.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]

Additional notes

DefinitionChEBI: Xanthene-9-carboxylic acid is a member of xanthenes.

Related reactions

1,131 records
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Linked notes

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