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158440-71-2

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Basic Information
CAS No.: 158440-71-2
Name: Irofulven
Article Data: 5
Molecular Structure:
Molecular Structure of 158440-71-2 (Irofulven)
Formula: C15H18 O3
Molecular Weight: 246.306
Synonyms: Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one,6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-, (R)-;(-)-(Hydroxymethyl)acylfulvene; (-)-Irofulven; HMAF; Irofulven; MGI 114; NSC683863
Density: 1.28g/cm3
Melting Point: 127-129°
Boiling Point: 501oC at 760 mmHg
Flash Point: 270.9oC
Hazard Symbols: A poison.
Safety: A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 57.53000
LogP: 1.66560
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Chemistry

Product Name: 6-(Hydroxymethyl)acylfulvene (CAS NO.158440-71-2)


Molecular Formula: C15H18O3
Molecular Weight: 246.3016g/mol
Mol File: 158440-71-2.mol
Boiling point: 501 °C at 760 mmHg
Flash Point: 270.9 °C
Density: 1.28 g/cm3
Surface Tension: 53.3 dyne/cm
Enthalpy of Vaporization: 88.64 kJ/mol
Vapour Pressure: 3.9E-12 mmHg at 25°C
XLogP3-AA: -0.2
H-Bond Donor: 2
H-Bond Acceptor: 3
IUPAC Name: (5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',
7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
Canonical SMILES: CC1=C(C2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C)CO
Isomeric SMILES: CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CO
InChI: InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,
18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1 
InChIKey: NICJCIQSJJKZAH-AWEZNQCLSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 2mg/kg (2mg/kg) BLOOD: THROMBOCYTOPENIA

BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE

BLOOD: CHANGES IN OTHER CELL COUNT (UNSPECIFIED)		 Fundamental and Applied Toxicology. Vol. 36(1,
rat LD intravenous > 6610ug/kg (6.61mg/kg) CARDIAC: OTHER CHANGES

BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE

BLOOD: CHANGES IN OTHER CELL COUNT (UNSPECIFIED)		 Fundamental and Applied Toxicology. Vol. 36(1,

Safety Profile

A poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 6-(Hydroxymethyl)acylfulvene ,its CAS NO. is 158440-71-2,the synonyms is (R)-6'-Hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro(cyclopropane-1,5'-(5H)inden)-7'(6'H)-one ; 6-(Hydroxymethyl)acylfulvene Acylfulvene, 6-(hydroxymethyl)- ; HMAF ; Irofulven ; MGI 114 ; NSC 683863 ; Spiro(cyclopropane-1,5'(5H)-inden)-7'(6'H)-one, 6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-, (R)- .