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3566-25-4

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Basic Information
CAS No.: 3566-25-4
Name: homofolic acid
Molecular Structure:
Molecular Structure of 3566-25-4 (homofolic acid)
Formula: C20H21 N7 O6
Molecular Weight: 455.43
Synonyms: Glutamicacid, N-[p-[[2-(2-amino-4-hydroxy-6-pteridinyl)ethyl]amino]benzoyl]-, L- (8CI);Homofolic acid; NSC 79249
Density: 1.64g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: An experimental teratogen. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 213.28000
LogP: 1.04280
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Chemistry

Molecule structure of Homofolate (CAS NO.3566-25-4) :

IUPAC Name: 2-[[4-[2-(2-amino-4-oxo-1H-pteridin-6-yl)ethylamino]benzoyl]amino] pentanedioic acid 
Molecular Weight: 455.42404 g/mol
Molecular Formula: C20H21N7O6 
Density: 1.64 g/cm3
Index of Refraction: 1.744
Molar Refractivity: 112.42 cm3
Molar Volume: 277.4 cm3
Polarizability: 44.56×10-24 cm3
Surface Tension: 77 dyne/cm
XLogP3-AA: -0.6
H-Bond Donor: 6
H-Bond Acceptor: 11
Rotatable Bond Count: 10
Tautomer Count: 45
Exact Mass: 455.155331
MonoIsotopic Mass: 455.155331
Topological Polar Surface Area: 209
Heavy Atom Count: 33
Complexity: 783
Canonical SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCCC2=CN=C3C(=N2)C(=O)N=C(N3)N
InChI: InChI=1S/C20H21N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,9,13,22H,5-8H2,(H,25,30)(H,28,29)(H,32,33)(H3,21,23,26,27,31)
InChIKey of Homofolate (CAS NO.3566-25-4) : QXARTGUOGAZGKO-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dns-mus-scu 300 mg/kg

     LIFSAK    Life Sciences. 14 (1974),1541.
2.    

orl-rat TDLo:12,800 µg/kg (8-9D preg):REP

     TXAPA9    Toxicology and Applied Pharmacology. 10 (1967),413.
3.    

orl-mus TDLo:400 mg/kg (8D preg):TER

     NCIMAV    National Cancer Institute, Monograph. 2 (1960),41.

Safety Profile

An experimental teratogen. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Homofolate (CAS NO.3566-25-4) is also called 9-Methylfolic acid ; BRN 1096825 ; Homofolic acid ; NSC 79249 ; 
2-Glutamic acid, N-(4-(2-(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)ethylamino)benzoyl)- (9CI) ; Glutamic acid, N-(p-((2-(2-amino-4-hydroxy-6-pteridinyl)ethyl)amino)benzoyl)- ; L-Glutamic acid, N-(4-((2-(2-amino-1,4-dihydro-4-oxo-6-
pteridinyl)ethyl)amino)benzoyl)- (9CI) .