(2S)-pyrrolidin-2-ylmethanamine

• ChemBase ID: 2950
• Molecular Formular: C5H12N2
• Molecular Mass: 100.16218
• Monoisotopic Mass: 100.10004839
• SMILES: NC[C@@H]1CCCN1
• Canonical SMILES: NC[C@@H]1CCCN1
• InChI: InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1
• InChIKey: AUKXFNABVHIUAC-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-pyrrolidin-2-ylmethanamine
• IUPAC Traditional name: (S)-pyrrolidin-2-ylmethylamine
• Synonyms: (2s)-Pyrrolidin-2-Ylmethylamine; (S)-(+)-2-(Aminomethyl)pyrrolidine; (S)-(+)-2-(氨甲基)吡咯烷

Database IDs

• CAS Number: 69500-64-7
• MDL Number: MFCD00191745
• PubChem SID: 24866461; 46504802; 160966397
• PubChem CID: 2734054

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.5674543
• LogD (pH = 7.4): -3.8617754
• Log P: -0.5242977
• Molar Refractivity: 29.8544 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.69
• LOG S: 0.63
• Solubility (Water): 4.27e+02 g/l

PROPERTIES

Physical Property

• Boiling Point: 65 °C/11 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.933 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482(lit.)
• Optical Rotation: [α]20/D +20°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2734
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2734 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H12N2

DETAILS

DrugBank - DB03253

Drug information: experimental

Sigma Aldrich - 422886

Packaging
1 g in glass bottle
100, 250, 500 mg in glass bottle
Application
Used in the synthesis of compounds with antitumor activity.1