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5317-33-9 molecular structure
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3-(4-methylpiperazin-1-yl)propan-1-ol

ChemBase ID: 74338
Molecular Formular: C8H18N2O
Molecular Mass: 158.24132
Monoisotopic Mass: 158.14191321
SMILES and InChIs

SMILES:
N1(CCCO)CCN(CC1)C
Canonical SMILES:
OCCCN1CCN(CC1)C
InChI:
InChI=1S/C8H18N2O/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3
InChIKey:
JKRSQNBRNIYETC-UHFFFAOYSA-N

Cite this record

CBID:74338 http://www.chembase.cn/molecule-74338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylpiperazin-1-yl)propan-1-ol
IUPAC Traditional name
3-(4-methylpiperazin-1-yl)propan-1-ol
Synonyms
1-(3-Hydroxypropyl)-4-methylpiperazine
3-(4-Methylpiperazin-1-yl)propan-1-ol
CAS Number
5317-33-9
MDL Number
MFCD00009781
PubChem SID
162039257
PubChem CID
79208

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.933372  H Acceptors
H Donor LogD (pH = 5.5) -3.6200204 
LogD (pH = 7.4) -1.9136387  Log P -0.59285325 
Molar Refractivity 47.1959 cm3 Polarizability 18.407972 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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