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Home> Encyclopedia >   /  Anti-Allergic Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
DL-3-phenyllactic Acid-d3 structure
DL-3-phenyllactic Acid-d3 structure

DL-3-phenyllactic Acid-d3

Iupac Name:8-chloro-11-piperidin-4-ylidene-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine
CAS No.:100643-71-8
Molecular Weight:310.825
1. Names and Identifiers
1.1 Name
DL-3-phenyllactic Acid-d3
1.2 CAS No.
100643-71-8
1.3 CID
124087
1.4 Molecular Formula
C11H14Cl2N2O2 (isomer)
1.5 Inchi
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
1.6 InChkey
JAUOIFJMECXRGI-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
1.8 Isomers Smiles
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
2. Properties
3.1 Density
1.447±0.06 g/cm3(Predicted)
3.1 Melting point
150-151oC
3.1 Refractive index
1.625
3.1 Vapour pressure
6.25E-09mmHg at 25°C
3.1 Precise Quality
310.12400
3.1 PSA
24.92000
3.1 logP
4.34770
3. Safety and Handling
4.1 Risk Statements
S16-S23-S36/37/39
4.1 Safety Statements
R11:Highly Flammable.
4.1 RIDADR
1993
4.1 WGK Germany
3
4.1 RTECS
DE8011000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

H361 Suspected of damaging fertility or the unborn child

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
DL-3-phenyllactic Acid-d3 is a deuterated version of DL-3-phenyllactic Acid (H953713), an urinary food intake biomarker for milk, cheese and soy-based drinks.
6. Computational chemical data
  • Molecular Weight:310.825g/mol
  • Molecular Formula:C11H14Cl2N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:310.1236763
  • Monoisotopic Mass:310.1236763
  • Complexity:425
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:24.9
  • Heavy Atom Count:22
  • 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:1
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