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2H-1,4-Benzoxazine-8-carboxamide,3,4-dihydro-N-[trans-4-[(1-methylethoxy)methyl]cyclohexyl]-4-(5-methyl-2-pyridinyl)- structure
2H-1,4-Benzoxazine-8-carboxamide,3,4-dihydro-N-[trans-4-[(1-methylethoxy)methyl]cyclohexyl]-4-(5-methyl-2-pyridinyl)- structure

2H-1,4-Benzoxazine-8-carboxamide,3,4-dihydro-N-[trans-4-[(1-methylethoxy)methyl]cyclohexyl]-4-(5-methyl-2-pyridinyl)-

Iupac Name:5-(1,4-diazepan-1-ylsulfonyl)isoquinoline;hydrochloride
CAS No.: 105628-07-7
Molecular Weight:327.827
Modify Date.: 2022-02-11 09:59
1. Names and Identifiers
1.1 Name
2H-1,4-Benzoxazine-8-carboxamide,3,4-dihydro-N-[trans-4-[(1-methylethoxy)methyl]cyclohexyl]-4-(5-methyl-2-pyridinyl)-
1.2 CAS No.
105628-07-7
1.3 CID
163751
1.4 Molecular Formula
C12H26O3S (isomer)
1.5 Inchi
InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H
1.6 InChkey
LFVPBERIVUNMGV-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl
1.8 Isomers Smiles
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl
2. Properties
3.1 Melting point
220.5°; mp 219.3° (Shirotani)
3.1 Precise Quality
363.05800
3.1 PSA
70.68000
3.1 logP
4.17030
3. Safety and Handling
4.1 Risk Statements
22
4.1 Safety Statements
36-60
4.1 WGK Germany
3
4.1 RTECS
HM4031166
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 327.827g/mol
  • Molecular Formula: C12H26O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 327.0808257
  • Monoisotopic Mass: 327.0808257
  • Complexity: 421
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 70.7
  • Heavy Atom Count: 21
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceBzMABEAAAAAAAAAAAAAAAAAAAAAAA8QAAABYAAAACx8AAAHAQQQAAADADBWgQ8gdLIEAKgAjBnRHDCgDAxAiAI2Lg4ZJgIYOLA0ZGUIAhgkADIyAcQgIAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==
7. Realated Product Infomation