Ethyl 7-Chloro-2-oxoheptanoate - CAS 78834-75-0

Catalog:	BB036251
Product Name:	Ethyl 7-Chloro-2-oxoheptanoate
CAS:	78834-75-0
Synonyms:	7-chloro-2-oxoheptanoic acid ethyl ester; ethyl 7-chloro-2-oxoheptanoate

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Computed Properties

IUPAC Name:	ethyl 7-chloro-2-oxoheptanoate
Description:	Ethyl 7-Chloro-2-oxoheptanoate (CAS# 78834-75-0) is a reagent used in the synthesis of selective BCL-XL inhibitor A1155463 used in the treatment of cancer.
Molecular Weight:	206.67
Molecular Formula:	C9H15ClO3
Canonical SMILES:	CCOC(=O)C(=O)CCCCCCl
InChI:	InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3
InChI Key:	YJJLIIMRHGRCFM-UHFFFAOYSA-N
Boiling Point:	281.2 ℃ at 760 mmHg
Density:	1.093 g/cm³
Appearance:	Light yellow clear liquid
MDL:	MFCD07698675
LogP:	1.91780

Publication Number	Title	Priority Date
CN-111285781-A	Preparation method of cilastatin sodium key intermediate	20181206
CN-110845354-A	Preparation method of cilastatin sodium intermediate	20180821
CN-110845354-B	Preparation method of cilastatin sodium intermediate	20180821
CN-110305033-B	Purification method of cilastatin sodium intermediate	20180320
CN-106117060-A	A kind of purification process of 7 chlorine 2 oxoheptanoates	20160621

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	168
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.0709720
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.0709720
Rotatable Bond Count:	8
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2