N10-(Trifluoroacetyl)pteroic acid

HCID 135405262CAS 37793-53-6
Substructure searchFind similar structures

Basic information

Standard SMILES
Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey
IJGIHDXKYQLIMA-UHFFFAOYSA-N
Molecular formula
C16H11F3N6O4
Average molar mass
408.29 g/mol
Monoisotopic mass
408.07938749

Names & identifiers

Preferred name
N10-(Trifluoroacetyl)pteroic acid
IUPAC
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
English name
N10-(Trifluoroacetyl)pteroic acid
Molecular formula
C16H11F3N6O4
Molecular weight
408.29

Names & synonyms

N10-(Trifluoroacetyl)pteroic acidDTXSID50403885RefChem:1092183DTXCID2035473937793-53-6n10-trifluoroacetylpteroic acid4-(N-((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)-2,2,2-trifluoroacetamido)benzoic acid4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic AcidCHEMBL461634-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acidSCHEMBL122943810-(trifluoroacetyl)pteroic acid
Show more names
Testosterone Impurity 42TRIFLUOROACETYLPTEROIC ACID10-trifluoroacetyl-pteroic acidN1?-(Trifluoroacetyl)pteroic acidN10-(Trifluoroacetyl)pteroic acid 95%N(sup 10)-(trifluoroacetyl)pteroic acidButterfly Acid Series/N10 Trifluoroacetyl Butterfly Acid
BDBM50099676MFCD000067074-(N-((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)-methyl)-2,2,2-trifluoroacetamido)benzoic acid4-{N-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-2,2,2-trifluoroacetamido}benzoic acidAS-60426SY3232744-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl](2,2,2-trifluoroacetyl)amino]benzoic acid4-{N-[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]-2,2,2-trifluoroacetamido}benzoic acid

Database identifiers

CAS
37793-53-6
PubChem CID
135405262
DTXSID
DTXSID50403885
ChEMBL
CHEMBL46163
EC Number
624-434-0
Nikkaji
J1.562.704B

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
151 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
10
Rotatable bonds
4
Heavy atoms
29

Physicochemical properties

Melting point
270 °C · 270 °C (dec.)(lit.)
Boiling point
575 · 575.0±60.0 °C(Predicted)
Density
1.74 · 1.74±0.1 g/cm3(Predicted)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
DMF (Slightly), DMSO (Slightly)
pka
4.11 · 4.11±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
wgk
3
ridadr
UN 2811 6.1/PG 3
hs_code
29339900
risk_code
45-20/21/22-36/37/38
Signal word
Danger

Chemistry & industry

Applications · 1 item

UsesN10-Trifluoroacetylpteroic acid is a derivative of Pteroic acid (P840110), both of which are used as reagents to synthesize target ligands, like Folic acid (F680300), that have the ability to deliver chemotherapeutic agents specifically to cancer cells.

Upstream & downstream products

Suppliers50 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

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