Basic information
- CAS
32780-64-6- Standard SMILES
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.[Cl-].[H+]- InChIKey
WQVZLXWQESQGIF-UHFFFAOYSA-N- Molecular formula
- C19H25ClN2O3
- Average molar mass
- 364.9 g/mol
- Monoisotopic mass
- 364.1553704
Overview
See also: Labetalol Hydrochloride (preferred); Labetalol (has active moiety); Hydrochlorothiazide; labetalol hydrochloride (component of).
Names & identifiers
- Preferred name
- Hydron;2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;chloride
- IUPAC
- hydron;2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;chloride
- English name
- Labetalol hydrochloride
- Molecular formula
- C19H25ClN2O3
- Molecular weight
- 364.87
Names & synonyms
SCHEMBL1649952AKOS026749871LABETALOL HCLnormodyne5-[1-HYDROXY-2-[(1-METHYL-3-PHENYLPROPYL)-AMINO]ETHYL]SALICYLAMIDE HYDROCHLORIDEipolablabelolah5158aamipressTrandatelabrocolpresdate
Database identifiers
- CAS
32780-64-6- PubChem CID
- 657196
Properties
Computed structural properties
- Topological polar surface area
- 95.6 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Melting point
- 187 · 187-189°
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: soluble
- form
- powder
- color
- white
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H
- InChIKey
- WQVZLXWQESQGIF-UHFFFAOYSA-N
- SMILES
- C1(C(O)CNC(C)CCC2=CC=CC=C2)C=CC(O)=C(C(=O)N)C=1.Cl
- FDA UNII
- 1 GEV3BAW9J · 1GEV3BAW9J
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Protein binding
- 50 % · 50%
- Excreted unchanged in urine
- 5 % · 5%
- Volume of distribution
- 5.6 · 5.6(L/kg)
- Biological half-life
- 4 · 4-8 / Unchanged
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- CV5376000
- hs_code
- 2924296000
- Toxicity
- LD50 in male, female mice, male, female rats (mg/kg): 114, 120, 113, 107 i.p.; 47, 54, 60, 53 i.v.; 1450, 1800, 4550, 4000 orally (Shimpo)
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Repr. 2
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Usestropane alkaloid, anticholinergic drug
Usesvasoconstrictor
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
成都伊诺达博医药科技有限公司028-85929779 18881048017 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
武汉鹏垒生物科技有限公司15871464247 · [email protected]
深圳市健竹科技有限公司0755-89218110 13480856786 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
Hebei shuoxi biotechnology co. LTD+8613081092107
T&W GROUP021-61551611 13296011611 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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