rac-(3R,4S)-1-benzylpyrrolidine-3,4-diol

HCID 536645CAS 76784-33-3

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Basic information

Standard SMILES: OC1CN(Cc2ccccc2)CC1O
InChIKey: QJRIUWQPJVPYSO-UHFFFAOYSA-N
Molecular formula: C11H15NO2
Average molar mass: 193.24 g/mol

Names & identifiers

Preferred name: rac-(3R,4S)-1-benzylpyrrolidine-3,4-diol
IUPAC: 1-benzylpyrrolidine-3,4-diol
English name: (3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol
Molecular formula: C11H15NO2
Molecular weight: 193.24

Names & synonyms

rac-(3R,4S)-1-Benzylpyrrolidine-3,4-diolRefChem:873985986-372-376784-33-31-benzylpyrrolidine-3,4-diol260389-82-01-benzylpyrrolidine-3,4-diol, cis1346224-27-81-Benzyl-pyrrolidin-3,4-dioltrans-1-benzylpyrrolidine-3,4-diol(-)-(3R,4R)-1-(Phenylmethyl)-3,4-pyrrolidinediolSCHEMBL562632

Show more names

cis-1-Benzylpyrrolidine-3,4-diol(3S,4R)-1-benzylpyrrolidine-3,4-diol(3R,4S)-1-benzylpyrrolidine-3,4-diol(3R,4R)-1-BENZYL-PYRROLIDINE-3,4-DIOL(3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiolrel-(3R,4S)-1-Benzylpyrrolidine-3,4-diolrac-(3R, 4S)-1-benzylpyrrolidine-3,4-diol3,4-Pyrrolidinediol, 1-(phenylmethyl)-, (3R,4S)-rel-

1-Benzyl-3,4-pyrrolidinediol #1-benzyl-3,4-dihydroxypyrrolidine3,4-dihydroxy-N-benzylpyrrolidineBDA784331-Benzyl-3,4-dihydroxy pyrrolidineAKOS006291782AB08024AB85824

Database identifiers

CAS: 76784-33-3
PubChem CID: 536645
EC Number: 986-372-3

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 43.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 170

Physicochemical properties

Melting point: 94 · 94-100 °C
Boiling point: 356.2 · 356.2±12.0 °C(Predicted)
Density: 1.27 · 1.270±0.06 g/cm3(Predicted)
pka: 13.99 · 13.99±0.40(Predicted)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-34

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.