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MFCD06245402 molecular structure
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3-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)phenol

ChemBase ID: 73489
Molecular Formular: C15H14N2O
Molecular Mass: 238.28446
Monoisotopic Mass: 238.11061308
SMILES and InChIs

SMILES:
N1=C(c2cc(ccc2)O)CCNc2ccccc12
Canonical SMILES:
Oc1cccc(c1)C1=Nc2ccccc2NCC1
InChI:
InChI=1S/C15H14N2O/c18-12-5-3-4-11(10-12)13-8-9-16-14-6-1-2-7-15(14)17-13/h1-7,10,16,18H,8-9H2
InChIKey:
JBYLMCZNJRMUCA-UHFFFAOYSA-N

Cite this record

CBID:73489 http://www.chembase.cn/molecule-73489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)phenol
IUPAC Traditional name
3-(4,5-dihydro-3H-1,5-benzodiazepin-2-yl)phenol
Synonyms
3-(4,5-Dihydro-3H-1,4-benzodiazepin-2-yl)phenol
2,3-Dihydro-4-(3-hydroxyphenyl)-1H-1,5-benzodiazepine
MDL Number
MFCD06245402
PubChem SID
162038408
PubChem CID
2771715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01589 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.6851015  H Acceptors
H Donor LogD (pH = 5.5) 2.7994602 
LogD (pH = 7.4) 2.7783659  Log P 2.8002064 
Molar Refractivity 75.5214 cm3 Polarizability 27.16837 Å3
Polar Surface Area 44.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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