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1,2,3,4-Tetrahydro-6-methoxy-1,1-dimethyl-3-isoquinolinecarboxylic acid structure
1,2,3,4-Tetrahydro-6-methoxy-1,1-dimethyl-3-isoquinolinecarboxylic acid structure

1,2,3,4-Tetrahydro-6-methoxy-1,1-dimethyl-3-isoquinolinecarboxylic acid

Iupac Name:(2S,3R)-butane-1,2,3,4-tetrol
CAS No.:149-32-6
Molecular Weight:122.12
1. Names and Identifiers
1.1 Name
1,2,3,4-Tetrahydro-6-methoxy-1,1-dimethyl-3-isoquinolinecarboxylic acid
1.2 Synonyms

1,1-Dimethyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-methoxy-1,1-dimethyl-

1.3 CAS No.
149-32-6
1.4 CID
222285
1.5 Molecular Formula
C10H12Br2O (isomer)
1.6 Inchi
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
1.7 InChkey
UNXHWFMMPAWVPI-ZXZARUISSA-N
1.8 Canonical Smiles
C(C(C(CO)O)O)O
1.9 Isomers Smiles
C([C@H]([C@H](CO)O)O)O
2. Properties
3.1 Melting point
118-120 °C(lit.)
3.1 Refractive index
1.4502 (estimate)
3.1 Vapour pressure
1.26E-05mmHg at 25°C
3.1 Precise Quality
122.05800
3.1 PSA
80.92000
3.1 logP
-2.30720
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
KF2000000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:122.12g/mol
  • Molecular Formula:C10H12Br2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:122.05790880
  • Monoisotopic Mass:122.05790880
  • Complexity:48
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.9
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Allulose vs Erythritol Nutrition Allulose and erythritol are similar in many ways, but they do have a few differences that set them apart from one another. Allulose Nutrition Allulose (also called D-psicose) is considered a “rare sugar.” You can find it naturally in a few different foods, includi...
  • Is there a test to distinguish erythritol from sugar at home without expensive lab equipment or exotic reagents? Sometimes I purchase erythritol online and wonder if it's been diluted with sugar.
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