Basic information
- Name:
Acebutolol hydrochloride
- CAS No.:
34381-68-5
- Molecular Structure:
- Formula:
- C18H28N4O38.HCl
- Molecular Weight:
- 372.94
- Synonyms:
- Neptall;Sectral;Butanamide,N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-,monohydrochloride (9CI);Acetanol;DL-1-(2-Acetyl-4-butyramido)-3-(isopropylamino)propan-2-ol hydrochloride;DL-1-(2-Acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropanehydrochloride;IL 17803A;
- EINECS:
- 251-980-3
- Melting Point:
- 141-143 °C
- Boiling Point:
- 564.1 °C at 760 mmHg
- Flash Point:
- 295 °C
- Appearance:
- Off-white powder
- Hazard Symbols:
Xn- Risk Codes:
- 20/21/22
- Safety Description:
- 36 Details
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Chemistry
Product Name: Acebutolol hydrochloride (CAS NO.34381-68-5)
Molecular Formula: C18H28N2O4.HCl
Molecular Weight: 372.89g/mol
Mol File: 34381-68-5.mol
EINECS: 251-980-3
Boiling point: 564.1 °C at 760 mmHg
Storage Temperature: 2-8°C
Flash Point: 295 °C
Enthalpy of Vaporization: 89.18 kJ/mol
Vapour Pressure: 1.45E-13 mmHg at 25°C
H-Bond Donor: 4
H-Bond Acceptor: 5
Structure Descriptors of Acebutolol hydrochloride (CAS NO.34381-68-5):
IUPAC Name: N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamidehydrochloride
Canonical SMILES: CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl
InChI: InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
InChIKey: KTUFKADDDORSSI-UHFFFAOYSA-N
Product Categories: Intermediates & Fine Chemicals; Pharmaceuticals
Toxicity Data With Reference
| 1. | orl-rat LD50:6620 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 20 (1980),883. | ||
| 2. | ipr-rat LD50:222 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 15 (1978),837. | ||
| 3. | scu-rat LD50:1310 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 15 (1978),837. | ||
| 4. | ivn-rat LD50:103 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 15 (1978),837. | ||
| 5. | orl-mus LD50:4050 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs. 6 (1982),19. | ||
| 6. | ipr-mus LD50:185 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 15 (1978),837. | ||
| 7. | scu-mus LD50:291 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 15 (1978),837. | ||
| 8. | ivn-mus LD50:53 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs. 6 (1982),19. | ||
| 9. | orl-rbt LD50:296 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 15 (1978),837. | ||
| 10. | ivn-rbt LD50:41 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 16 (1978),837. |
Safety Profile
Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and HCl.
Hazard Codes Xn
Risk Statements 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements 36
S36:Wear suitable protective clothing.
WGK Germany 3
RTECS ES5235000
Specification
Acebutolol hydrochloride , its CAS NO. is 34381-68-5, the synonyms are (+-)-3'-Acetyl-4'-(2-hydroxy-3-
(isopropylamino)propoxy)butyranilide monohydrochloride ; 3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride ; Acebutolol HCl ; Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, monohydrochloride, (+-)- ; (1)-N-(3-Acetyl-4-(2-hydroxy-3-((isopropyl)amino)propoxy)phenyl)butyramide monohydrochloride .
