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2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid
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ChemBase ID:
130215
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Molecular Formular:
C31H32N2O13S
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Molecular Mass:
672.65638
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Monoisotopic Mass:
672.16251009
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SMILES and InChIs
SMILES:
O=C(O)CN(CC(=O)O)Cc1c(O)c(cc(c1)C1(OS(=O)(=O)c2ccccc12)c1cc(c(O)c(c1)CN(CC(=O)O)CC(=O)O)C)C
Canonical SMILES:
OC(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O
InChI:
InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
InChIKey:
ORZHVTYKPFFVMG-UHFFFAOYSA-N
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Cite this record
CBID:130215 http://www.chembase.cn/molecule-130215.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid
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IUPAC Traditional name
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Synonyms
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CAS Number
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EC Number
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PubChem SID
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Chemspider ID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.7009012
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H Acceptors
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14
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H Donor
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6
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LogD (pH = 5.5)
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-7.8401675
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LogD (pH = 7.4)
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-10.040226
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Log P
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-2.8623013
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Molar Refractivity
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165.623 cm3
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Polarizability
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63.952637 Å3
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Polar Surface Area
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239.51 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Solubility
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200 mg/mL in water
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data source
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Melting Point
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195 °C (368 K)
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data source
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Flash Point
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Greater than 93 °C (200 °F)
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data source
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Risk Statements
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R10, R20, R21, R22, R36, R38
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data source
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Safety Statements
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S1/2, S26, S27, S28, S62, S63
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data source
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EU Index
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not listed
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data source
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NFPA704
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data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent