Benzenepropanoic acid, b-amino-, 1,1-dimethylethyl ester,(bS)- supplier

Name
TERT-BUTYL (3S)-3-AMINO-3-PHENYLPROPANOATE
EINECS
CAS No. 120686-18-2
Article Data15
CAS DataBase
Density 1.04 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₉NO₂
Boiling Point 318.7 °C at 760 mmHg
Molecular Weight 221.299
Flash Point 170.6 °C
Transport Information UN 2735
Appearance clear colorless to light brown
Safety 26-36/37/39-45
Risk Codes 34
Molecular Structure
Hazard Symbols C
Synonyms Benzenepropanoicacid, b-amino-, 1,1-dimethylethyl ester,(S)-;tert-Butyl (3S)-3-amino-3-phenylpropanoate;
PSA 52.32000
LogP 3.11850

Benzenepropanoic acid, b-amino-, 1,1-dimethylethyl ester,(bS)- Specification

The Benzenepropanoic acid, b-amino-, 1,1-dimethylethyl ester,(bS)- is the organic compound with the formula C₁₃H₁₉NO₂. It belongs to the product category of Benzene Series. With the CAS registry number 120686-18-2, its IUPAC name is [(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]azanium.

Physical properties of Benzenepropanoic acid, b-amino-, 1,1-dimethylethyl ester,(bS)-: (1)XLogP3: 2.2; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 5; (5)Exact Mass: 222.149404; (6)MonoIsotopic Mass: 222.149404; (7)Topological Polar Surface Area: 53.9; (8)Heavy Atom Count: 16; (9)Formal Charge: 1; (10)Complexity: 227; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 1; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)CC(C1=CC=CC=C1)[NH3+]
(2)Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C1=CC=CC=C1)[NH3+]
(3)InChI: InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/p+1/t11-/m0/s1
(4)InChIKey: TYYCBAISLMKLMT-NSHDSACASA-O

Product Name

TERT-BUTYL (3S)-3-AMINO-3-PHENYLPROPANOATE

Benzenepropanoic acid, b-amino-, 1,1-dimethylethyl ester,(bS)- Specification

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