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