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2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid - CAS 851784-82-2

Name: 2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037525
Product Name:	2-(tert-Butoxycarbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CAS:	851784-82-2
Synonyms:	2-Boc-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid; 5,7-Dichloro-3,4-dihydro-2,6(1H)-isoquinolinedicarboxylic acid 2-(1,1-dimethylethyl) ester; 2,6(1H)-Isoquinolinedicarboxylic acid, 5,7-dichloro-3,4-dihydro-, 2-(1,1-dimethylethyl) ester

Technical Data

IUPAC Name:	5,7-dichloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
Description:	2-Boc-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic Acid (CAS# 851784-82-2) is a reagent in the preparation of N-benzofuranylcarbonyl dichlorotetrahydroisoquinolinylcarbonylmethylsulfonyl L-phenylalanine as LFA-1 inhibitor and polymorph thereof for the treatment of LFA -1 mediated diseases.
Molecular Weight:	346.21
Molecular Formula:	C15H17Cl2NO4
Canonical SMILES:	CC(C)(C)OC(=O)N1CCC2=C(C(=C(C=C2C1)Cl)C(=O)O)Cl
InChI:	InChI=1S/C15H17Cl2NO4/c1-15(2,3)22-14(21)18-5-4-9-8(7-18)6-10(16)11(12(9)17)13(19)20/h6H,4-5,7H2,1-3H3,(H,19,20)
InChI Key:	JXBQRXIJBFUZMR-UHFFFAOYSA-N
Boiling Point:	468.5±45.0°C (Predicted)
Melting Point:	>275°C (dec.)
Purity:	≥95%
Density:	1.379±0.06 g/cm3 (Predicted)
Solubility:	Soluble in Chloroform (Sparingly, Sonicated), Methanol (Slightly)
Appearance:	White to Off-white Solid
Storage:	Store at -20°C
LogP:	3.92270

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

Publication Number	Title	Priority Date
CN-111171007-A	Synthetic method of sitagliptin intermediate	20200226
CN-112272665-A	Process for preparing sitagliptin	20180614
WO-2019186520-A1	A process for the preparation of lifitegrast	20180331
US-2021032226-A1	A process for the preparation of lifitegrast	20180331
US-2020369651-A1	A process to obtain a tetrahydroisoquinoline derivative	20171117

Complexity:	451
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	345.0534634
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	345.0534634
Rotatable Bond Count:	3
Topological Polar Surface Area:	66.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4