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CAS 1213036-11-3 (1R)-1-(2-FLUORO-3-METHYLPHENYL)ETHYLAMINE molecular structure lightbox
CAS RN: 1213036-11-3

(1R)-1-(2-FLUORO-3-METHYLPHENYL)ETHYLAMINE

  • Product code: SSC-023193
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1213036-11-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1213036-11-3 / (1R)-1-(2-fluoro-3-methylphenyl)ethanamine

(R)-1-(2-Fluoro-3-methylphenyl)ethan-1-amine | (1R)-1-(2-fluoro-3-methylphenyl)ethan-1-amine | (1R)-1-(2-FLUORO-3-METHYLPHENYL)ETHYLAMINE

Standard CAS: 1213036-11-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213036-11-3
Multi CAS
No
Molecular Formula
C9H12FN
Molecular Weight
153.200000
Exact Mass
153.095378
SMILES
CC1=C(C(=CC=C1)[C@@H](C)N)F
InChI
InChI=1S/C9H12FN/c1-6-4-3-5-8(7(2)11)9(6)10/h3-5,7H,11H2,1-2H3/t7-/m1/s1
InChIKey
ORJWJQHCLRVBPA-SSDOTTSWSA-N
Synonyms
(R)-1-(2-Fluoro-3-methylphenyl)ethan-1-amine (1R)-1-(2-fluoro-3-methylphenyl)ethan-1-amine (1R)-1-(2-FLUORO-3-METHYLPHENYL)ETHYLAMINE SCHEMBL23520552 MFCD14563216

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.74
TPSA
26.02

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
1.6
Consensus LogP
1.88
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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