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1049809-90-6 molecular structure
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(3S)-4-(3-chloropropyl)-3-methylmorpholine

ChemBase ID: 289088
Molecular Formular: C8H16ClNO
Molecular Mass: 177.67174
Monoisotopic Mass: 177.09204182
SMILES and InChIs

SMILES:
C[C@@H]1N(CCCCl)CCOC1
Canonical SMILES:
ClCCCN1CCOC[C@@H]1C
InChI:
InChI=1S/C8H16ClNO/c1-8-7-11-6-5-10(8)4-2-3-9/h8H,2-7H2,1H3/t8-/m0/s1
InChIKey:
GAHYWBLXVBXUQJ-QMMMGPOBSA-N

Cite this record

CBID:289088 http://www.chembase.cn/molecule-289088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-(3-chloropropyl)-3-methylmorpholine
IUPAC Traditional name
(3S)-4-(3-chloropropyl)-3-methylmorpholine
Synonyms
(S)-4-(3-Chloropropyl)-3-methylmorpholine
CAS Number
1049809-90-6
MDL Number
MFCD20624732
PubChem SID
180674619
PubChem CID
57346428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD216061 Please log in.
Data Source Data ID
PubChem 57346428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6621975  LogD (pH = 7.4) 0.8694561 
Log P 1.1126937  Molar Refractivity 47.6901 cm3
Polarizability 18.78252 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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