(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol - CAS 18881-17-9

Catalog:	BB014550
Product Name:	(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol
CAS:	18881-17-9
Synonyms:	[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol; [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

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Computed Properties

IUPAC Name:	[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
Description:	(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol (CAS# 18881-17-9) is a useful research chemical.
Molecular Weight:	163.22
Molecular Formula:	C10H13NO
Canonical SMILES:	C1C(NCC2=CC=CC=C21)CO
InChI:	InChI=1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
InChI Key:	ZSKDXMLMMQFHGW-JTQLQIEISA-N
Boiling Point:	307.9 °C at 760 mmHg
Density:	1.081 g/cm³
MDL:	MFCD01631316
LogP:	1.02200

Publication Number	Title	Priority Date
TW-201934549-A	Benzodiazepine derivative	20171228
WO-2019133652-A1	Benzodiazepine derivatives	20171228
EP-3732178-A1	Benzodiazepine derivatives	20171228
US-2020397914-A1	Benzodiazepine derivatives	20171228
US-2018346488-A1	Cytotoxic benzodiazepine derivatives and conjugates thereof	20170420

PMID	Publication Date	Title	Journal
19562149	20090707	Chirality-dependent hydrogen bond direction in jet-cooled (S)-1,2,3,4-tetrahydro-3-isoquinoline methanol (THIQM): IR-ion dip vibrational spectroscopy of the neutral and the ion	Physical chemistry chemical physics : PCCP

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	163.099714038
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	163.099714038
Rotatable Bond Count:	1
Topological Polar Surface Area:	32.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7