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905274-11-5 molecular structure
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2,3-dihydro-1H-indol-4-ylmethanol

ChemBase ID: 69281
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
C(O)c1c2CCNc2ccc1
Canonical SMILES:
OCc1cccc2c1CCN2
InChI:
InChI=1S/C9H11NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-3,10-11H,4-6H2
InChIKey:
KIAXWXLKHCRJMK-UHFFFAOYSA-N

Cite this record

CBID:69281 http://www.chembase.cn/molecule-69281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1H-indol-4-ylmethanol
(2,3-dihydro-1H-indol-4-yl)methanol
IUPAC Traditional name
2,3-dihydro-1H-indol-4-ylmethanol
Synonyms
(Indolin-4-yl)methanol
CAS Number
905274-11-5
MDL Number
MFCD03095267
PubChem SID
162035008
PubChem CID
11389477

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.105582  H Acceptors
H Donor LogD (pH = 5.5) 0.68058693 
LogD (pH = 7.4) 0.71806324  Log P 0.71856266 
Molar Refractivity 46.3773 cm3 Polarizability 16.797546 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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