Tetrodotoxin,11-[(5-amino-1-carboxypentyl)amino]-11-deoxy-, labeled with tritium, [11(S)]-(9CI) supplier

Name
6-amino-2-{[(3-amino-5,9,12,13,14-pentahydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-en-14-yl)methyl]amino}hexanoic acid (non-preferred name)
EINECS
CAS No. 73600-92-7
Density 2.13 g/cm³
Solubility
Melting Point
Formula C₁₇H₂₉N₅O₉
Boiling Point 832.2 °C at 760 mmHg
Molecular Weight 447.44
Flash Point 457.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms L-Lysine, tetrodotoxin deriv;[3H]-Lysine-tetrodotoxin;6-amino-2-{[(3-amino-5,9,12,13,14-pentahydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-14-yl)methyl]amino}hexanoic acid (non-preferred name);
PSA
LogP

Tetrodotoxin,11-[(5-amino-1-carboxypentyl)amino]-11-deoxy-, labeled with tritium, [11(S)]-(9CI) Specification

The Tetrodotoxin,11-[(5-amino-1-carboxypentyl)amino]-11-deoxy-, labeled with tritium, [11(S)]-(9CI), with the CAS registry number 73600-92-7, is also known as [3H]-Lysine-tetrodotoxin. This chemical's molecular formula is C₁₇H₂₉N₅O₉ and molecular weight is 447.44. What's more, its systematic name is 6-amino-2-{[(3-amino-5,9,12,13,14-pentahydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1^7,11.0^1,6]tetradec-3-en-14-yl)methyl]amino}hexanoic acid (non-preferred name).

Physical properties of Tetrodotoxin,11-[(5-amino-1-carboxypentyl)amino]-11-deoxy-, labeled with tritium, [11(S)]-(9CI) are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.82; (4)ACD/LogD (pH 7.4): -3.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 116.23 Å²; (13)Index of Refraction: 1.854; (14)Molar Refractivity: 94.02 cm³; (15)Molar Volume: 209.7 cm³; (16)Polarizability: 37.27×10^-24 cm³; (17)Surface Tension: 115.6 dyne/cm; (18)Density: 2.13 g/cm³; (19)Flash Point: 457.1 °C; (20)Enthalpy of Vaporization: 137.59 kJ/mol; (21)Boiling Point: 832.2 °C at 760 mmHg; (22)Vapour Pressure: 3.88E-32 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)C(NCC1(O)C3OC4(OC1C2C(N\C(=N/C2O)N)(C3O)C4O)O)CCCCN
(2)InChI: InChI=1/C17H29N5O9/c18-4-2-1-3-6(12(25)26)20-5-15(28)9-7-11(24)21-14(19)22-16(7)8(23)10(15)31-17(29,30-9)13(16)27/h6-11,13,20,23-24,27-29H,1-5,18H2,(H,25,26)(H3,19,21,22)
(3)InChIKey: HWSLFZJGCNRKJA-UHFFFAOYAF

Product Name

6-amino-2-{[(3-amino-5,9,12,13,14-pentahydroxy-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-en-14-yl)methyl]amino}hexanoic acid (non-preferred name)

Tetrodotoxin,11-[(5-amino-1-carboxypentyl)amino]-11-deoxy-, labeled with tritium, [11(S)]-(9CI) Specification

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