Home > Compound List > Compound details
16009-13-5 molecular structure
click picture or here to close

2-[20-(carboxymethyl)-22-chloro-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]acetic acid

ChemBase ID: 106061
Molecular Formular: C32H28ClFeN4O4
Molecular Mass: 623.88712
Monoisotopic Mass: 623.11484558
SMILES and InChIs

SMILES:
CC1=C(CC(=O)O)C2=NC1=Cc1c(C=C)c(C)c3C=C4N=C(C=c5n([Fe](Cl)n13)c(=C2)c(CC(=O)O)c5C)C(=C4C=C)C
Canonical SMILES:
C=CC1=C(C)C2=NC1=Cc1n3c(c(c1C)C=C)C=C1N=C(C=c4n(c(=C2)c(C)c4CC(=O)O)[Fe]3Cl)C(=C1C)CC(=O)O
InChI:
InChI=1S/C32H30N4O4.ClH.Fe/c1-7-19-15(3)23-11-24-17(5)21(9-31(37)38)29(35-24)14-30-22(10-32(39)40)18(6)26(36-30)13-28-20(8-2)16(4)25(34-28)12-27(19)33-23;;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H4,33,34,35,36,37,38,39,40);1H;/q;;+3/p-3
InChIKey:
MANKGYBLWAMRLW-UHFFFAOYSA-K

Cite this record

CBID:106061 http://www.chembase.cn/molecule-106061.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[20-(carboxymethyl)-22-chloro-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]acetic acid
IUPAC Traditional name
[20-(carboxymethyl)-22-chloro-9,14-diethenyl-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]acetic acid
Synonyms
Hemin Chloride
HEMIN
CAS Number
16009-13-5
EC Number
240-140-1
PubChem SID
162087282
PubChem CID
0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02198820 external link Add to cart Please log in.
Data Source Data ID
PubChem 0 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8456457  H Acceptors
H Donor LogD (pH = 5.5) 5.5670414 
LogD (pH = 7.4) 2.097518  Log P 7.987405 
Molar Refractivity 161.9669 cm3 Polarizability 67.71276 Å3
Polar Surface Area 110.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
1539 °C expand Show data source
Boiling Point
2735 °C at 1013 hPa expand Show data source
Auto Ignition Point
> 100 °C expand Show data source
Density
7.87 g/cm3 at 25 °C expand Show data source
Vapor Pressure
ca. .000001 hPa at 25 °C expand Show data source
Storage Condition
2-8°C, Protect from light expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
EU Hazard Identification Number
11 expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02198820 external link
Porcine
Crystalline
Purity: 95%

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle