Basic information
- CAS
4164-21-0- Standard SMILES
CC(C)NCC(O)c1ccccc1- InChIKey
YANYGOBZUASRHR-UHFFFAOYSA-N- Molecular formula
- C11H17NO
- Average molar mass
- 179.26 g/mol
- Monoisotopic mass
- 179.13101417
Overview
analog of isoproterenol; RN given refers to cpd with unspecified isomeric designation; structure
Names & identifiers
- Preferred name
- alpha-(((1-Methylethyl)amino)methyl)benzenemethanol
- IUPAC
- 1-phenyl-2-(propan-2-ylamino)ethanol
- English name
- 1-phenyl-2-(propan-2-ylamino)ethanol
- Molecular formula
- C11H17NO
- Molecular weight
- 179.26
Names & synonyms
4164-21-01-Phenyl-2-isopropylaminoethanolalpha-(((1-Methylethyl)amino)methyl)benzenemethanolDTXSID801243902RefChem:76946DTXCID6014393872-(isopropylamino)-1-phenylethanol1-phenyl-2-(propan-2-ylamino)ethanol1-Phenyl-2-[(propan-2-yl)amino]ethan-1-ol2-ISOPROPYLAMINO-1-PHENYLETHANOL2-[(methylethyl)amino]-1-phenylethan-1-olKK 1-2
Show more names
α-[(Isopropylamino)methyl]benzyl alcoholBenzenemethanol, α-[[(1-methylethyl)amino]methyl]-
NSC 23624alpha-(Isopropylaminomethyl)benzyl alcoholNSC236241-Phenyl-1-oxy-2-(isopropylamino)-aethan [German]Benzenemethanol, alpha-(((1-methylethyl)amino)methyl)-1-Phenyl-1-oxy-2-(isopropylamino)-aethanMETAPROTERENOL_met022CHEMBL31727
Database identifiers
- CAS
4164-21-0- PubChem CID
- 20119
- DTXSID
DTXSID801243902- ChEMBL
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
Collision Cross Section140.93 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 91 · 91-92.5 °C
- Boiling point
- 272.7 · 272.7±7.0 °C(Predicted)
- Density
- 1 · 1.000±0.06 g/cm3(Predicted)
- pka
- 13.98 · 13.98±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- RTECS
- 8500000 · DO8500000
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 180mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (20%)
Safety data
- rtecs
- DO8500000
- Toxicity
- LD50 intraperitoneal in mouse: 180mg/kg
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers2 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
2 records
Compound notes
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