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HCID 10713Erstellt: 1. November 2026

Dichloromethotrexate

NSC-29630 · NSC 29630 · Aids006949 · NCI-C-04875 · Aids-006949 · 3988-B-129-4 · Dichloromethotrexate · Dichloroamethopterin

https://huagongshe.com/de/chemical/10713

Molekülstruktur von Dichloromethotrexate

Identifikatoren & physikalische Daten

CAS No.	528-74-5
Summenformel	C20H20Cl2N8O5
Durchschnittliche Molmasse	523,3 g/mol
Monoisotopische Masse	522,0933712 g/mol
SMILES	CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl
InChIKey	MCEHFIXEKNKSRW-LBPRGKRZSA-N
PubChem CID	10713
ChEMBL	CHEMBL3137680
DTXSID	DTXSID3024996

Chemische & physikalische Eigenschaften

XLogP	-0,1
Polarare Oberfläche (TPSA)	211
H-Brücken-Donoren	5
H-Brücken-Akzeptoren	12
Frei drehbare Bindungen	9
Schwere Atome	35
Formalladung	0
Komplexität	770
LogP (Verteilungskoeffizient)	0.33
Löslichkeit	less than 1 mg/mL at 72 °F (NTP, 1992)
Physical Description	Dichloromethotrexate appears as light yellow or yellow powder. (NTP, 1992)
Dichte	1.9183 (rough estimate)
Brechungsindex	1.7350 (estimate)
pKa (Säurekonstante)	3.44±0.10(Predicted)
EPA chemische Informationen	3',5'-Dichloromethotrexate (528-74-5)

Sicherheit & Vorschriften

Brandgefahren	Flash point data for this compound are not available. It is probably combustible. (NTP, 1992)
Gesundheitsgefahren	ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992)
Reaktive Gruppe	Acids, Carboxylic
Air and Water Reactions	Insoluble in water.
Brandbekämpfung	Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Erste Hilfe	EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Freisetung ohne Brand	SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then dampen the solid spill material with toluene, then transfer the dampened material to a suitable container. Use absorbent paper dampened with toluene to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash all contaminated surfaces with toluene followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)	RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
Toxizität	LD50 intraperitoneal in mouse: 655mg/kg

CAS No.

528-74-5

Summenformel

C20H20Cl2N8O5

Durchschnittliche Molmasse

523,3 g/mol

Monoisotopische Masse

522,0933712 g/mol

SMILES

CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl

InChIKey

MCEHFIXEKNKSRW-LBPRGKRZSA-N

PubChem CID

10713

ChEMBL

CHEMBL3137680

DTXSID

DTXSID3024996

Chemische & physikalische Eigenschaften

XLogP

-0,1

Polarare Oberfläche (TPSA)

211

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

770

LogP (Verteilungskoeffizient)

0.33

Löslichkeit

less than 1 mg/mL at 72 °F (NTP, 1992)

Physical Description

Dichloromethotrexate appears as light yellow or yellow powder. (NTP, 1992)

Dichte

1.9183 (rough estimate)

Brechungsindex

1.7350 (estimate)

pKa (Säurekonstante)

3.44±0.10(Predicted)

EPA chemische Informationen

3',5'-Dichloromethotrexate (528-74-5)

Sicherheit & Vorschriften

Brandgefahren

Flash point data for this compound are not available. It is probably combustible. (NTP, 1992)

Gesundheitsgefahren

ACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits toxic fumes. (NTP, 1992)

Reaktive Gruppe

Acids, Carboxylic

Air and Water Reactions

Insoluble in water.

Brandbekämpfung

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

Erste Hilfe

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Freisetung ohne Brand

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then dampen the solid spill material with toluene, then transfer the dampened material to a suitable container. Use absorbent paper dampened with toluene to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash all contaminated surfaces with toluene followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE)

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)

Toxizität

LD50 intraperitoneal in mouse: 655mg/kg