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57671-19-9 molecular structure
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2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine; phenol

ChemBase ID: 147010
Molecular Formular: C15H22N2O
Molecular Mass: 246.34798
Monoisotopic Mass: 246.17321333
SMILES and InChIs

SMILES:
c1ccc(cc1)O.C1CCC2=NCCCN2CC1
Canonical SMILES:
C1CCN2C(=NCCC2)CC1.Oc1ccccc1
InChI:
InChI=1S/C9H16N2.C6H6O/c1-2-5-9-10-6-4-8-11(9)7-3-1;7-6-4-2-1-3-5-6/h1-8H2;1-5,7H
InChIKey:
MFYNHXMPPRNECN-UHFFFAOYSA-N

Cite this record

CBID:147010 http://www.chembase.cn/molecule-147010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine; phenol
IUPAC Traditional name
1,8-diazabicycloundec-7-ene; phenol
Synonyms
1,8-Diazabicyclo[5.4.0]undec-7-ene, compound with phenol (1:1)
1,8-二氮杂二环[5.4.0]十一碳-7-烯和苯酚 (1:1) 的混合物
CAS Number
57671-19-9
MDL Number
MFCD02093619
PubChem SID
24871557
162241202
PubChem CID
16213212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
480215 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.607904  LogD (pH = 7.4) -1.5941415 
Log P 0.80737644  Molar Refractivity 46.6048 cm3
Polarizability 17.711895 Å3 Polar Surface Area 15.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.062 g/mL at 25 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C15H22N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480215 external link
Packaging
100, 250 mL in glass bottle
Application
Gelling catalyst for foams, coatings and adhesives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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