(4aS-cis-)-6-benzyl-octahydropyrrolo(3.4-b)pyridine (HCID 10198297)

Names & identifiers

Preferred name: (4aS-cis-)-6-benzyl-octahydropyrrolo(3.4-b)pyridine
IUPAC: (4aS,7aS)-6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
English name: (S,S)-6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine dihydrochloride
Molecular formula: C14H20N2
Molecular weight: 216.32

Names & synonyms

1H-Pyrrolo[3,4-b]pyridine, octahydro-6-(phenylmethyl)-, (4aS,7aS)-(4aS,7aS)-octahydro-6-(phenylmethyl)-1H-Pyrrolo[3,4-b]pyridineEC 425-930-8(4aS-cis-)-6-Benzyl-octahydropyrrolo(3.4-b)pyridine(4aS-cis-)-6-benzyl-octahydropyrrolo[3.4-b]pyridine(4aS,7aS)-Octahydro-6-(phenylmethyl)-1H-pyrrolo(3,4-b)pyridine1H-Pyrrolo(3,4-b)pyridine, octahydro-6-(phenylmethyl)-, (4aS,7aS)-RefChem:403173425-930-8604-777-2151213-39-7(4aS,7aS)-6-Benzyloctahydro-1H-pyrrolo[3,4-b]pyridine

Show more names

Moxifloxacin Impurity 57(S,S)-6-Benzyloctahydro-1H-pyrrolo[3,4-b]pyridine(S,S)-6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine 2HCl(R,R)-6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine 2HCl(4aS,7aS)-Octahydro-6-(benzyl)-1H-pyrrolo[3,4-b]pyridine(4aS,7aS)-6-benzyloctahydro-1H-pyrrolo[3,4-b]pyridine hydrochloride

Moxifloxacin Impurity 35MFCD06796543(4aS,7aS)-6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine(4aS,7aS)-6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridinerac-(4aR,7aR)-6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine(S,S)-6-Benzyl-octahydro-pyrrolo[3,4-b]pyridineMoxifloxacin Impurity 227K3Z59URJ8C

Database identifiers

CAS: 151213-39-7
PubChem CID: 10198297
DTXSID: DTXSID501177647
UNII: K3Z59URJ8C
EC Number: 425-930-8、604-777-2
Nikkaji: J1.347.145B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 223

Physicochemical properties

Boiling point: 322.2 · 322.2±17.0 °C(Predicted)
Density: 1.049 · 1.049±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 10.99 · 10.99±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 5 · GHS05,GHS08,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H314-H332-H373-H411
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P261-P271-P304+P340-P312-P260-P314-P501

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Danger

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2235

Hazard Classes and Categories · 3 items

Acute Tox. 4 (97.4%)

Skin corrosion - category 1B

Acute Tox. 4 *

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS08,GHS07,GHS09
Hazard statements: H302-H314-H332-H373-H411
Precautionary statements: P264-P270-P301+P312-P330-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P261-P271-P304+P340-P312-P260-P314-P501

Chemistry & industry

Applications

Uses(4aS,7aS)-6-Benzyloctahydro-1H-pyrrolo[3,4-b]pyridine is a useful reagent in the preparation of (S,S)-2,8-diazabicyclo[4.3.0]nonane; a moxifloxacin chiral intermediate.