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109324-83-6 molecular structure
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(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

ChemBase ID: 307601
Molecular Formular: C8H16N2
Molecular Mass: 140.22604
Monoisotopic Mass: 140.13134852
SMILES and InChIs

SMILES:
N12[C@H](CNCCC1)CCC2
Canonical SMILES:
C1NC[C@H]2N(CC1)CCC2
InChI:
InChI=1S/C8H16N2/c1-3-8-7-9-4-2-6-10(8)5-1/h8-9H,1-7H2/t8-/m0/s1
InChIKey:
QBNOLQLKVNGFCG-QMMMGPOBSA-N

Cite this record

CBID:307601 http://www.chembase.cn/molecule-307601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
IUPAC Traditional name
(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
Synonyms
(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CAS Number
109324-83-6
MDL Number
MFCD12827460

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.605197  LogD (pH = 7.4) -3.8026142 
Log P 0.17976539  Molar Refractivity 42.8201 cm3
Polarizability 17.072641 Å3 Polar Surface Area 15.27 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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