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3717-88-2 structure

Flavoxate hydrochloride

Iupac Name:2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CAS No.:3717-88-2
EINECS(EC#): 223-066-4
Molecular Weight:427.925
Molecular Formula:C24H26ClNO4 (isomer)
1. Names and Identifiers
1.1 Synonyms

1-(2-{[(3-methyl-4-oxo-2-phenyl-4h-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium chloride 1-Piperidineethanol,3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate (ester), hydrochloride(8CI) 1-piperidinoethanol, hydrochloride 2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate hydrochloride 2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4h-chromene-8-carboxylate hydrochloride 27814-EP2269989A1 27814-EP2298767A1 27814-EP2298772A1 27814-EP2308839A1 27814-EP2314587A1 2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate 2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate hydrochloride 2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylate hydrochloride 2-piperidinoethyl-3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylate hydrochloride 3717-88-2 3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylic acid 2-(1-piperidinyl)ethyl ester hydrochloride 3-methyl-4-oxo-2-phenyl-4h-benzopyran-8-carboxylic acid 2-piperidinyl ethyl ester 4h-1-benzopyran-8-carboxylic acid, 2-(1-piperidinyl)ethyl ester, hydrochloride 4h-1-benzopyran-8-carboxylic acid, 2-piperidinoethyl ester, hydrochloride 4H-1-Benzopyran-8-carboxylicacid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester, hydrochloride(9CI) 9c05j6089w AB0011722 AC-1093 AC1L9B0J acm1189678430 AK 123 AKOS025310107 AN-15251 ANW-43270 AOB5638 api0002707 AS-12321 BC222362 BCP13298 Bladderon c24h26clno4 c-34896 CAS-3717-88-2 cc-28434 CCG-220242 CHEBI:5089 CHEMBL1200875 CS-2652 CTK8B3835 D00718 dsstox_cid_27764 dsstox_gsid_47784 dsstox_rid_82541 DTXSID1047784 DW 61 (flavoxate) dw61 dw-61 F0717 flavoxate hydrochloride flavoxate (hydrochloride) flavoxate hcl flavoxate hydrochloride (jp17/usan) flavoxate hydrochloride [usan:usp:jan] flavoxate hydrochloride, >=98% (hplc), solid flavoxate hydrochloride, european pharmacopoeia (ep) reference standard flavoxate hydrochloride, united states pharmacopeia (usp) reference standard flavoxate-hcl FT-0658191 FT-0668549 Genurin HMS1568B06 HY-B0549A hydrochloride J10335 J-521367 KS-00000XSH mfcd00072099 MLS002154247 MOLPORT-003-986-802 NCGC00016636-01 NCGC00016636-05 NSC114649 nsc-114649 Patricin Peflate piperidinoethyl-3-methylflavone-8-carboxylate hydrochloride PRESTWICK_884 Rec 7/0040 rec-7-0040 Rec-7-0040 HCl RL03419 S4027 SCHEMBL124540 smr000499576 Spasmal Spasuret Spasuret hydrochloride SR-01000872667 SR-01000872667-1 SW197005-3 TL8002737 tox21_110537 tox21_110537_1 TR-015131 unii-9c05j6089w Urispas verrispasmin amp. wln: t66 bo evj cr& d1 jvo2- at6ntj &gh

1.2 Inchi
InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
1.3 InChkey
XOEVKNFZUQEERE-UHFFFAOYSA-N
1.4 Canonical Smiles
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl
1.5 Isomers Smiles
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl
2. Properties
2.1 Appearance
white,solid
2.2 Density
1.203
2.3 Melting Point
232-234°C
2.4 Boiling Point
564.1 °C at 760 mmHg
2.5 Flash Point
294.9 °C
2.6 Solubility
Soluble in water
2.7 Color/Form
white
2.8 HS Code
2934999090
3. Safety and Handling
3.1 Hazard Codes
Xn
3.2 Risk Statements
R22;R36/37/38
3.3 Safety Statements
S26
3.4 Hazard Note
H302; H315; H319; H335
3.5 Safety

Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion and subcutaneous routes. Experimental teratogenic and reproductive effects. Mutation data reported. A smooth muscle relaxant. When heated to decomposition it emits toxic fumes of NOx and HCl. See also?Esters.
Safety information of?Flavoxate hydrochloride (CAS NO.3717-88-2):
Hazard Codes: Xn
Risk Statements: 22-36/37/38
R22: Harmful if swallowed
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
RTECS: DJ2450000

3.6 Toxicity
1. ???

mmo-sat 79?μg/plate

??? YACHDS ?? Yakuri to Chiryo. Pharmacology and Therapeutics. 19 (1991),773.
2. ???

orl-rat LD50:1040?mg/kg

??? YACHDS ?? Yakuri to Chiryo. Pharmacology and Therapeutics. 15 (1987),5271.
3. ???

ipr-rat LD50:170?mg/kg

??? YACHDS ?? Yakuri to Chiryo. Pharmacology and Therapeutics. 15 (1987),5271.
4. ???

scu-rat LD50:1010?mg/kg

??? IYKEDH ?? Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232.
5. ???

ivn-rat LD50:25?mg/kg

??? IYKEDH ?? Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232.
6. ???

orl-mus LD50:740?mg/kg

??? JPETAB ?? Journal of Pharmacology and Experimental Therapeutics. 130 (1960),356.
7. ???

ipr-mus LD50:350?mg/kg

??? AIPTAK ?? Archives Internationales de Pharmacodynamie et de Therapie. 131 (1961),187.
8. ???

scu-mus LD50:610?mg/kg

??? IYKEDH ?? Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232.
9. ???

ivn-mus LD50:28?mg/kg

??? IYKEDH ?? Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),232.
10. ???

ivn-rbt LD50:25?mg/kg

??? YACHDS ?? Yakuri to Chiryo. Pharmacology and Therape
3.7 Specification

?Flavoxate hydrochloride , with CAS number of 3717-88-2, can be called 1-piperidineethanol,3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylate ; 2-piperidinoethyl-3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylatehydro ; 3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-carboxylicaci2-piperidinoethyl ; bladderon ; flaroxatehydrochloride ; genurin ; nsc-114649 ; piperidinoethyl-3-methylflavone-8-carboxylatehydrochloride .?Flavoxate hydrochloride (CAS NO.3717-88-2) is used as urinary System Drugs.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:427.925g/mol
  • Molecular Formula:C24H26ClNO4
  • Compound Is Canonicalized:True
  • Exact Mass:427.155
  • Monoisotopic Mass:427.155
  • Complexity:631
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:55.8A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAThmAYyDoMABACI AqDSCAACCAAkIAAIiAEMCMgOJzaEtRqHOWCl4BGYqYeYzuCuAAACAAAIAAAAAAQAABAAAAAAAAAA AA==
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