Propranolol glycol
Basic information
- CAS
36112-95-5- Standard SMILES
OCC(O)COc1cccc2ccccc12- InChIKey
BYNNMWGWFIGTIC-UHFFFAOYSA-N- Molecular formula
- C13H14O3
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.0942943
Overview
propranolol metabolite; potent anticonvulsant against strychnine induced convulsions
Names & identifiers
- Preferred name
- Propranolol glycol
- IUPAC
- 3-naphthalen-1-yloxypropane-1,2-diol
- English name
- propranolol glycol
- Molecular formula
- C13H14O3
- Molecular weight
- 218.25
Names & synonyms
Propranolol glycol36112-95-5FU45BO16RF3-(alpha-Naphthoxy)-1,2-propanediolRefChem:8697013-(1-Naphthalenyloxy)-1,2-propanediolPropanolol glycolPropranolol EP Impurity A3-naphthalen-1-yloxypropane-1,2-diol1,2-Propanediol, 3-(1-naphthalenyloxy)-1-(2,3-Dihydroxypropoxy)naphthaleneNaphthalene, 1-(2,3-dihydroxypropoxy)-
Show more names
Propranolol-1Propranolol Impurity APropranolol HCl impurity APropranolol Related Compound A3-(1-Naphtyloxy)propane-1,2-diol3-(1-Naphthyloxy)-1,2-propanediol(2RS)-3-(Naphthalen-1-yloxy)propane1,2-Dihydroxy-3-(1-naphthoxy)propane
3-(1-naphthyloxy)propane-1,2-diolMFCD006739411,2-PROPANEDIOL, 3-(1-NAPHTHYLOXY)-3-(.alpha.-Naphthoxy)-1,2-propanediol1-(.alpha.-Naphthoxy)-2,3-propylene glycolUNII-FU45BO16RF3-(naphthalen-1-yloxy)propane-1,2-diol(2RS)-3-(Naphthalen-1-yloxy)propane-1,2-diol (Diol Derivative)
Database identifiers
- CAS
36112-95-5- PubChem CID
- 37369
- DTXSID
DTXSID10865804- ChEMBL
CHEMBL528080- UNII
- FU45BO16RF
- EC Number
- 641-582-1
- Nikkaji
- J47.261A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 99 · 99-100℃
- Boiling point
- 437.7 · 437.7±25.0 °C(Predicted)
- Density
- 1.24 · 1.240±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-30°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Sparingly)
- pka
- 13.48 · 13.48±0.20(Predicted)
- BRN
- 2107930 · 2107930
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C13H14O3/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,14-15H,8-9H2
- InChIKey
- BYNNMWGWFIGTIC-UHFFFAOYSA-N
- SMILES
- O(CC(O)CO)c1c2c(ccc1)cccc2
- FDA UNII
- 45 BO16RF · FU45BO16RF
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06
- Signal word
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
H311 (97.6%): Toxic in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.6%)
Safety data
- wgk
- 1
- rtecs
- TZ0800000
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2909490000
- risk_code
- 21
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- safety_code
- 36/37
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H311
- Hazard Classifications
- Acute Tox. 3 Dermal
- Precautionary statements
- P280-P302+P352+P312-P361+P364-P405-P501
Chemistry & industry
Applications
Uses3-(1-Naphthalenyloxy)-1,2-propanediol is an impurity of Propranolol (P831800), an βAdrenergic blocker used as a antihypertensive and antilanginal agent.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…