3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

• ChemBase ID: 102504
• Molecular Formular: C34H38N4O6
• Molecular Mass: 598.68872
• Monoisotopic Mass: 598.27913496
• SMILES: CC(O)c1c(C)/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C(C)O)C)/C(=C3C)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1=C(C)C2=N/C/1=C/c1[nH]c(c(c1CCC(=O)O)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C(O)C)C(=C1C(O)C)C
• InChI: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11+,24-12-,25-11-,26-13-,27-14+,28-14-,29-12-,30-13-
• InChIKey: UJKPHYRXOLRVJJ-VFIONXCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid; 3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid
• IUPAC Traditional name: hematoporphyrin; 3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid
• Synonyms: 8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid; HEMATOPORPHYRIN; Hematoporphyrin; 8,13-双(1-羟乙基)-3,7,12,17-四甲基-21H,23H-卟吩-2,18-二丙酸; 血卟啉

Database IDs

• CAS Number: 14459-29-1
• EC Number: 238-450-7
• MDL Number: MFCD00005077
• Beilstein Number: 78957
• PubChem SID: 162089824; 24895696
• PubChem CID: 11103

CALCULATED PROPERTIES

• Acid pKa: 3.6713605
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 3.3974805
• LogD (pH = 7.4): 0.050667543
• Log P: 4.5935235
• Molar Refractivity: 166.908 cm^3
• Polarizability: 68.551094 Å^3
• Polar Surface Area: 172.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: TS5500000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥45%

DETAILS

MP Biomedicals - 02101921

Free Base

Sigma Aldrich - H5518

Caution
容易脱水生成单羟乙基单乙烯基次卟啉
包装
5 g in glass bottle