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156543-22-5 molecular structure
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2-[(thiophen-2-ylmethyl)amino]butan-1-ol

ChemBase ID: 312326
Molecular Formular: C9H15NOS
Molecular Mass: 185.2865
Monoisotopic Mass: 185.08743511
SMILES and InChIs

SMILES:
s1c(ccc1)CNC(CO)CC
Canonical SMILES:
CCC(NCc1cccs1)CO
InChI:
InChI=1S/C9H15NOS/c1-2-8(7-11)10-6-9-4-3-5-12-9/h3-5,8,10-11H,2,6-7H2,1H3
InChIKey:
HAQTVYDMTSBENX-UHFFFAOYSA-N

Cite this record

CBID:312326 http://www.chembase.cn/molecule-312326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(thiophen-2-ylmethyl)amino]butan-1-ol
IUPAC Traditional name
2-[(thiophen-2-ylmethyl)amino]butan-1-ol
Synonyms
2-[(2-thienylmethyl)amino]-1-butanol
CAS Number
156543-22-5
MDL Number
MFCD04577881

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.352286  LogD (pH = 7.4) 0.10702175 
Log P 1.6934714  Molar Refractivity 51.431 cm3
Polarizability 20.328917 Å3 Polar Surface Area 32.26 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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