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59467-64-0 molecular structure
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(2Z)-but-2-enedioic acid; [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine

ChemBase ID: 160275
Molecular Formular: C20H19ClFN3O4
Molecular Mass: 419.8339632
Monoisotopic Mass: 419.104812
SMILES and InChIs

SMILES:
c12ccc(cc1C(=NCC(N2)CN)c1ccccc1F)Cl.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.NCC1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
InChI:
InChI=1S/C16H15ClFN3.C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
SXOTYHIALPUMCE-BTJKTKAUSA-N

Cite this record

CBID:160275 http://www.chembase.cn/molecule-160275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine
IUPAC Traditional name
[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine; maleic acid
Synonyms
7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-Benzodiazepine-2-methanamine
2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepineSee A615360
CAS Number
59467-64-0
PubChem SID
162254410
PubChem CID
71313307

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A615355 external link Add to cart
PubChem 71313307 external link
Data Source Data ID Price
TRC
A615355 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.034306  H Acceptors
H Donor LogD (pH = 5.5) -1.7940308 
LogD (pH = 7.4) 0.5892615  Log P 2.9797194 
Molar Refractivity 84.4533 cm3 Polarizability 31.441523 Å3
Polar Surface Area 50.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A615355 external link
An Intermediate for the synthesis of Midazolam.

REFERENCES

REFERENCES

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  • •  Walser, A., J. Org. Chem., 43, 936 (1978).
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PATENTS

PATENTS

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INTERNET

INTERNET

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